AG0013E2

1375064-42-8 | 4(3H)-Pyrimidinone, 6-hydroxy-5-(4-methoxyphenoxy)-2-(methylthio)-

AG0013E2

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CAS Number	1375064-42-8
Catalog Number	AG0013E2(AGN-PC-0WAASH)
Chemical Name	4(3H)-Pyrimidinone, 6-hydroxy-5-(4-methoxyphenoxy)-2-(methylthio)-
IUPAC Name	4-hydroxy-5-(4-methoxyphenoxy)-2-methylsulfanyl-1H-pyrimidin-6-one
InChI	InChI=1S/C12H12N2O4S/c1-17-7-3-5-8(6-4-7)18-9-10(15)13-12(19-2)14-11(9)16/h3-6H,1-2H3,(H2,13,14,15,16)
InChI Key	WHSAWOUGBNZSFN-UHFFFAOYSA-N
MDL Number	MFCD22205884
Molecular Formula	C12H12N2O4S
Molecular Weight	280.2997
SMILES	COC1=CC=C(OC2=C(O)N=C(SC)N=C2O)C=C1
Synonyms	5-(4-Methoxyphenoxy)-2-(methylthio)pyrimidine-4,6-diol, 1375064-42-8, KS-000009BE, 6266AJ, MFCD22205884, ZINC90547884, AKOS022187142, TRA0005808, AS-32380, SY019852, AJ-128895, AX8269105, TC-307789, Z-4558, MFCD22205884 (95+%), 5-(4-Methoxyphenoxy)-2-(methylsulfanyl)-4,6-pyrimidinediol, C12H12N2O4S, 5369-19-7,

Complexity	414
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	280.052g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	280.298g/mol
Monoisotopic Mass	280.052g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	105A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H320-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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