5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

C15H17F2N3O2S — CID 138697243

IUPAC5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCNc1cc2nc(CSC3CCOCC3)[nH]c(=O)c2c(F)c1F
InChIInChI=1S/C15H17F2N3O2S/c1-18-10-6-9-12(14(17)13(10)16)15(21)20-11(19-9)7-23-8-2-4-22-5-3-8/h6,8,18H,2-5,7H2,1H3,(H,19,20,21)
InChIKeyRIFSBCSELVZRRF-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.66
Rot. Bonds4

About 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one

5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 138697243) has the molecular formula C15H17F2N3O2S and a molecular weight of 341.38 g/mol. Its IUPAC name is 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID138697243
Molecular FormulaC15H17F2N3O2S
Molecular Weight341.38 g/mol
Exact Mass341.10
IUPAC Name5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCNc1cc2nc(CSC3CCOCC3)[nH]c(=O)c2c(F)c1F
InChIInChI=1S/C15H17F2N3O2S/c1-18-10-6-9-12(14(17)13(10)16)15(21)20-11(19-9)7-23-8-2-4-22-5-3-8/h6,8,18H,2-5,7H2,1H3,(H,19,20,21)
InChIKeyRIFSBCSELVZRRF-UHFFFAOYSA-N
XLogP2.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697103
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
2-[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]acetaldehyde
CID 170748896
7-fluoro-5-(hydroxymethyl)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696992
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
CID 158657048
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696777
5-fluoro-7-(oxan-4-ylmethylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696339
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-(2-piperidin-4-ylethynyl)-3H-quinazolin-4-one;hydrochloride
CID 170749371
5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138697104
7-[(1-acetylpyrrolidin-3-yl)amino]-2-(cyclohexylsulfanylmethyl)-5,6-difluoro-3H-quinazolin-4-one
CID 142611399
7,8-difluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696488

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 138697243) is 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is CNc1cc2nc(CSC3CCOCC3)[nH]c(=O)c2c(F)c1F.
What is the InChIKey of 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is RIFSBCSELVZRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2S/c1-18-10-6-9-12(14(17)13(10)16)15(21)20-11(19-9)7-23-8-2-4-22-5-3-8/h6,8,18H,2-5,7H2,1H3,(H,19,20,21).
What are the key properties of 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one?
5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 341.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 138697243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).