7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane

C21H31N3O2S — CID 158657048

IUPAC7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
SMILESC.Cc1cc(NC2CCCC2)cc2nc(CSC3CCOCC3)[nH]c(=O)c12
InChIInChI=1S/C20H27N3O2S.CH4/c1-13-10-15(21-14-4-2-3-5-14)11-17-19(13)20(24)23-18(22-17)12-26-16-6-8-25-9-7-16;/h10-11,14,16,21H,2-9,12H2,1H3,(H,22,23,24);1H4
InChIKeyICGQIZFQXSIYRD-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.63
Rot. Bonds5

About 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane

7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane (PubChem CID 158657048) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane.

Molecular Properties

Compound Name7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
PubChem CID158657048
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane
SMILESC.Cc1cc(NC2CCCC2)cc2nc(CSC3CCOCC3)[nH]c(=O)c12
InChIInChI=1S/C20H27N3O2S.CH4/c1-13-10-15(21-14-4-2-3-5-14)11-17-19(13)20(24)23-18(22-17)12-26-16-6-8-25-9-7-16;/h10-11,14,16,21H,2-9,12H2,1H3,(H,22,23,24);1H4
InChIKeyICGQIZFQXSIYRD-UHFFFAOYSA-N
XLogP4.63
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane with MolForge

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Related Compounds

5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 138697104
5,6-difluoro-7-(methylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697243
methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 160676411
4-[[7-(cyclobutylamino)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidine-1-carboxylic acid
CID 138697367
7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697081
7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 138697136
2-[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]acetaldehyde
CID 170748896
5-fluoro-7-(2-methylpropoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696861
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
7-(2-bromoethoxy)-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749413
5,6-difluoro-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]methylamino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697103

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane?
The IUPAC name of 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane (CID 158657048) is 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane.
What is the SMILES notation for 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane?
The canonical SMILES for 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane is C.Cc1cc(NC2CCCC2)cc2nc(CSC3CCOCC3)[nH]c(=O)c12.
What is the InChIKey of 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane?
The InChIKey is ICGQIZFQXSIYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.CH4/c1-13-10-15(21-14-4-2-3-5-14)11-17-19(13)20(24)23-18(22-17)12-26-16-6-8-25-9-7-16;/h10-11,14,16,21H,2-9,12H2,1H3,(H,22,23,24);1H4.
What are the key properties of 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane?
7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane has a molecular weight of 389.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylamino)-5-methyl-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;methane is sourced from PubChem (CID 158657048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).