2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

C22H21ClN4O — CID 30317879

IUPAC2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(Nc3ccccc3)nc2Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H21ClN4O/c1-22(2)12-17-19(18(28)13-22)20(24-16-10-8-14(23)9-11-16)27-21(26-17)25-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyVYWBMFUMIQHAOQ-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.77
Rot. Bonds4

About 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one

2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (PubChem CID 30317879) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
PubChem CID30317879
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(Nc3ccccc3)nc2Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H21ClN4O/c1-22(2)12-17-19(18(28)13-22)20(24-16-10-8-14(23)9-11-16)27-21(26-17)25-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyVYWBMFUMIQHAOQ-UHFFFAOYSA-N
XLogP5.77
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one with MolForge

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Related Compounds

2-(4-chloroanilino)-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30318576
2-anilino-4-(3,4-dichloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317939
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30320311
2-anilino-4-(4-fluoroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30317882
2-(4-chloroanilino)-4-(2,3-dimethylanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30318632
2,4-bis(4-methoxyanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 17198365
2-anilino-4,7,7-trimethyl-6,8-dihydroquinazolin-5-one
CID 16583938
2-anilino-4-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
CID 43902982
4-(3,4-dichloroanilino)-2-(3,4-dimethylanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30321787
4-anilino-7,7-dimethyl-2-(2-phenylethylamino)-6,8-dihydroquinazolin-5-one
CID 30317104
4-anilino-7,7-dimethyl-2-phenyl-6,8-dihydroquinazolin-5-one
CID 91378745
4-(4-ethylanilino)-2-(4-methoxyanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one
CID 30319621

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The IUPAC name of 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one (CID 30317879) is 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)c2c(nc(Nc3ccccc3)nc2Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
The InChIKey is VYWBMFUMIQHAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c1-22(2)12-17-19(18(28)13-22)20(24-16-10-8-14(23)9-11-16)27-21(26-17)25-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one?
2-anilino-4-(4-chloroanilino)-7,7-dimethyl-6,8-dihydroquinazolin-5-one has a molecular weight of 392.89 g/mol, XLogP of 5.77, 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)-7,7-dimethyl-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 30317879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).