2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

C21H19ClN4O — CID 43902982

IUPAC2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCC1CC(=O)c2c(nc(Nc3ccccc3)nc2Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H19ClN4O/c1-13-11-17-19(18(27)12-13)20(23-16-9-7-14(22)8-10-16)26-21(25-17)24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25,26)
InChIKeyRWWGKTMLZLCSGQ-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.38
Rot. Bonds4

About 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43902982) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43902982
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCC1CC(=O)c2c(nc(Nc3ccccc3)nc2Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H19ClN4O/c1-13-11-17-19(18(27)12-13)20(23-16-9-7-14(22)8-10-16)26-21(25-17)24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25,26)
InChIKeyRWWGKTMLZLCSGQ-UHFFFAOYSA-N
XLogP5.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 43902982) is 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is CC1CC(=O)c2c(nc(Nc3ccccc3)nc2Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is RWWGKTMLZLCSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-13-11-17-19(18(27)12-13)20(23-16-9-7-14(22)8-10-16)26-21(25-17)24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 378.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43902982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).