4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

C23H22Cl2N4O — CID 43903092

IUPAC4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)c(Cl)c4)n2)C(=O)CC(C)C3)cc1
InChIInChI=1S/C23H22Cl2N4O/c1-3-14-4-6-15(7-5-14)27-23-28-19-10-13(2)11-20(30)21(19)22(29-23)26-16-8-9-17(24)18(25)12-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyRUEVQPCSZKHKNC-UHFFFAOYSA-N
MW441.36 g/mol
LogP6.60
Rot. Bonds5

About 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 43903092) has the molecular formula C23H22Cl2N4O and a molecular weight of 441.36 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID43903092
Molecular FormulaC23H22Cl2N4O
Molecular Weight441.36 g/mol
Exact Mass440.12
IUPAC Name4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)c(Cl)c4)n2)C(=O)CC(C)C3)cc1
InChIInChI=1S/C23H22Cl2N4O/c1-3-14-4-6-15(7-5-14)27-23-28-19-10-13(2)11-20(30)21(19)22(29-23)26-16-8-9-17(24)18(25)12-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyRUEVQPCSZKHKNC-UHFFFAOYSA-N
XLogP6.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903093
4-(4-ethylanilino)-7-methyl-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903147
2-(4-ethylanilino)-7-methyl-4-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903079
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319078
4-(3,4-dichloroanilino)-2-(3-methoxyanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903207
4-(2-ethylanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903084
4-(4-chloroanilino)-2-(3,4-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903235
2-(4-chloroanilino)-4-(3,5-dimethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903047
2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43902982
7-methyl-4-(3-methylanilino)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 43903010
2,4-bis(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319027
4-anilino-2-(4-methoxyanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903095

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 43903092) is 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is CCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)c(Cl)c4)n2)C(=O)CC(C)C3)cc1.
What is the InChIKey of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is RUEVQPCSZKHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O/c1-3-14-4-6-15(7-5-14)27-23-28-19-10-13(2)11-20(30)21(19)22(29-23)26-16-8-9-17(24)18(25)12-16/h4-9,12-13H,3,10-11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 441.36 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 43903092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).