4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C12H13N3OS — CID 135439429

IUPAC4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)7-17-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16)
InChIKeyOQQZKAPKMXBJSE-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.95
Rot. Bonds3

About 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135439429) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135439429
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)7-17-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16)
InChIKeyOQQZKAPKMXBJSE-UHFFFAOYSA-N
XLogP1.95
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
ST50189370
CID 135412240

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135439429) is 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccc(CSc2nc(N)cc(=O)[nH]2)cc1.
What is the InChIKey of 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is OQQZKAPKMXBJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)7-17-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 247.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-methylphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135439429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).