3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one

C24H29N3O4S — CID 170753886

IUPAC3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one
SMILESCc1cc([C@H](C)Nc2ccccc2S(C)(=O)=O)c2nc(C3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C24H29N3O4S/c1-15-13-18(16(2)25-20-7-5-6-8-21(20)32(4,29)30)22-19(14-15)24(28)27(3)23(26-22)17-9-11-31-12-10-17/h5-8,13-14,16-17,25H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyNZABLWIKTFLDOR-INIZCTEOSA-N
MW455.58 g/mol
LogP3.71
Rot. Bonds5

About 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one

3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one (PubChem CID 170753886) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one
PubChem CID170753886
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one
SMILESCc1cc([C@H](C)Nc2ccccc2S(C)(=O)=O)c2nc(C3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C24H29N3O4S/c1-15-13-18(16(2)25-20-7-5-6-8-21(20)32(4,29)30)22-19(14-15)24(28)27(3)23(26-22)17-9-11-31-12-10-17/h5-8,13-14,16-17,25H,9-12H2,1-4H3/t16-/m0/s1
InChIKeyNZABLWIKTFLDOR-INIZCTEOSA-N
XLogP3.71
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one with MolForge

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Related Compounds

2-[1-[2-(4,4-dimethylcyclohexyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 171102922
3-methyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
CID 170753584
8-[(1R)-1-[4-fluoro-2-[(3S)-3-hydroxypiperidin-1-yl]anilino]ethyl]-3,6-dimethyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753137
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
N-[(1R)-1-(2,7-dimethyl-3-morpholin-4-ylquinoxalin-5-yl)ethyl]-2-methylsulfonylaniline
CID 170752990
8-[(1R)-1-[2-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]anilino]ethyl]-6-fluoro-3-methyl-2-(oxan-4-yl)quinazolin-4-one
CID 170753437
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
3-(difluoromethyl)-6-fluoro-8-[(1R)-1-(2-methylsulfonylanilino)ethyl]-2-morpholin-4-ylquinazolin-4-one
CID 170753667
(R)-N-[(1R)-1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 170753107
3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one
CID 176707648
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one?
The IUPAC name of 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one (CID 170753886) is 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one.
What is the SMILES notation for 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one?
The canonical SMILES for 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one is Cc1cc([C@H](C)Nc2ccccc2S(C)(=O)=O)c2nc(C3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one?
The InChIKey is NZABLWIKTFLDOR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-15-13-18(16(2)25-20-7-5-6-8-21(20)32(4,29)30)22-19(14-15)24(28)27(3)23(26-22)17-9-11-31-12-10-17/h5-8,13-14,16-17,25H,9-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one?
3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one has a molecular weight of 455.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-[(1S)-1-(2-methylsulfonylanilino)ethyl]-2-(oxan-4-yl)quinazolin-4-one is sourced from PubChem (CID 170753886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).