2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

C14H12N4O2S — CID 135467192

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C14H12N4O2S/c1-8-6-12(19)18-14(15-8)21-7-11-16-10-5-3-2-4-9(10)13(20)17-11/h2-6H,7H2,1H3,(H,15,18,19)(H,16,17,20)
InChIKeyGPFBJCNZGQWZFA-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.61
Rot. Bonds3

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135467192) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135467192
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C14H12N4O2S/c1-8-6-12(19)18-14(15-8)21-7-11-16-10-5-3-2-4-9(10)13(20)17-11/h2-6H,7H2,1H3,(H,15,18,19)(H,16,17,20)
InChIKeyGPFBJCNZGQWZFA-UHFFFAOYSA-N
XLogP1.61
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 137153653
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
2-[(1R)-1-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135783760
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 135423688
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-[(6-methoxy-4-methylquinazolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135747470
(4-oxo-3H-quinazolin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135612861
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135467192) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is Cc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is GPFBJCNZGQWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-8-6-12(19)18-14(15-8)21-7-11-16-10-5-3-2-4-9(10)13(20)17-11/h2-6H,7H2,1H3,(H,15,18,19)(H,16,17,20).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 300.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135467192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).