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

C15H11F3N4OS — CID 137153653

IUPAC2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cc(C(F)(F)F)nc(SCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C15H11F3N4OS/c1-8-6-11(15(16,17)18)21-14(19-8)24-7-12-20-10-5-3-2-4-9(10)13(23)22-12/h2-6H,7H2,1H3,(H,20,22,23)
InChIKeyKXHBAFYKGNCOLV-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.33
Rot. Bonds3

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

2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 137153653) has the molecular formula C15H11F3N4OS and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID137153653
Molecular FormulaC15H11F3N4OS
Molecular Weight352.34 g/mol
Exact Mass352.06
IUPAC Name2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cc(C(F)(F)F)nc(SCc2nc3ccccc3c(=O)[nH]2)n1
InChIInChI=1S/C15H11F3N4OS/c1-8-6-11(15(16,17)18)21-14(19-8)24-7-12-20-10-5-3-2-4-9(10)13(23)22-12/h2-6H,7H2,1H3,(H,20,22,23)
InChIKeyKXHBAFYKGNCOLV-UHFFFAOYSA-N
XLogP3.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[(6-methoxy-4-methylquinazolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135747470
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-[[ethyl-[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-3H-quinazolin-4-one
CID 137272373
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 137153653) is 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3c(=O)[nH]2)n1.
What is the InChIKey of 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is KXHBAFYKGNCOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4OS/c1-8-6-11(15(16,17)18)21-14(19-8)24-7-12-20-10-5-3-2-4-9(10)13(23)22-12/h2-6H,7H2,1H3,(H,20,22,23).
What are the key properties of 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 352.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137153653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).