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

C22H20Cl2N4O — CID 30319078

IUPAC4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)c(Cl)c4)n2)C(=O)CCC3)cc1
InChIInChI=1S/C22H20Cl2N4O/c1-2-13-6-8-14(9-7-13)26-22-27-18-4-3-5-19(29)20(18)21(28-22)25-15-10-11-16(23)17(24)12-15/h6-12H,2-5H2,1H3,(H2,25,26,27,28)
InChIKeyMSKIUFQOOOPQHU-UHFFFAOYSA-N
MW427.34 g/mol
LogP6.35
Rot. Bonds5

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

4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30319078) has the molecular formula C22H20Cl2N4O and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30319078
Molecular FormulaC22H20Cl2N4O
Molecular Weight427.34 g/mol
Exact Mass426.10
IUPAC Name4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)c(Cl)c4)n2)C(=O)CCC3)cc1
InChIInChI=1S/C22H20Cl2N4O/c1-2-13-6-8-14(9-7-13)26-22-27-18-4-3-5-19(29)20(18)21(28-22)25-15-10-11-16(23)17(24)12-15/h6-12H,2-5H2,1H3,(H2,25,26,27,28)
InChIKeyMSKIUFQOOOPQHU-UHFFFAOYSA-N
XLogP6.35
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-bis(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319027
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43903092
2,4-bis(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30318294
4-(4-chloroanilino)-2-(3-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30320044
2-(3,4-dimethylanilino)-4-(4-ethoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30321470
2-anilino-4-(3,4-dichloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317939
4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30320466
2-anilino-4-(3-methoxyanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30317656
4-(3,4-dichloroanilino)-2-(3,4-dimethylanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30321787
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 30319078) is 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one is CCc1ccc(Nc2nc3c(c(Nc4ccc(Cl)c(Cl)c4)n2)C(=O)CCC3)cc1.
What is the InChIKey of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is MSKIUFQOOOPQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O/c1-2-13-6-8-14(9-7-13)26-22-27-18-4-3-5-19(29)20(18)21(28-22)25-15-10-11-16(23)17(24)12-15/h6-12H,2-5H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one?
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 427.34 g/mol, XLogP of 6.35, 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)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30319078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).