2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

C23H21N5OS — CID 66508167

IUPAC2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc2nc(Nc3nc(C)c4c(n3)CC(c3cccs3)CC4=O)nc(C)c2c1
InChIInChI=1S/C23H21N5OS/c1-12-6-7-17-16(9-12)13(2)24-22(26-17)28-23-25-14(3)21-18(27-23)10-15(11-19(21)29)20-5-4-8-30-20/h4-9,15H,10-11H2,1-3H3,(H,24,25,26,27,28)
InChIKeyBFKVDYCFDMWBSY-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.06
Rot. Bonds3

About 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one

2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 66508167) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID66508167
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc2nc(Nc3nc(C)c4c(n3)CC(c3cccs3)CC4=O)nc(C)c2c1
InChIInChI=1S/C23H21N5OS/c1-12-6-7-17-16(9-12)13(2)24-22(26-17)28-23-25-14(3)21-18(27-23)10-15(11-19(21)29)20-5-4-8-30-20/h4-9,15H,10-11H2,1-3H3,(H,24,25,26,27,28)
InChIKeyBFKVDYCFDMWBSY-UHFFFAOYSA-N
XLogP5.06
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one (CID 66508167) is 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc2nc(Nc3nc(C)c4c(n3)CC(c3cccs3)CC4=O)nc(C)c2c1.
What is the InChIKey of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is BFKVDYCFDMWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-12-6-7-17-16(9-12)13(2)24-22(26-17)28-23-25-14(3)21-18(27-23)10-15(11-19(21)29)20-5-4-8-30-20/h4-9,15H,10-11H2,1-3H3,(H,24,25,26,27,28).
What are the key properties of 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one?
2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 415.52 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylquinazolin-2-yl)amino]-4-methyl-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 66508167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).