4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one

C22H18ClF3N4O — CID 30320466

IUPAC4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc3c2C(=O)CCC3)cc1Cl
InChIInChI=1S/C22H18ClF3N4O/c1-12-8-9-15(11-16(12)23)27-20-19-17(6-3-7-18(19)31)29-21(30-20)28-14-5-2-4-13(10-14)22(24,25)26/h2,4-5,8-11H,3,6-7H2,1H3,(H2,27,28,29,30)
InChIKeyPOISOWQPEYKVGI-UHFFFAOYSA-N
MW446.86 g/mol
LogP6.46
Rot. Bonds4

About 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one

4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 30320466) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
PubChem CID30320466
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC Name4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc3c2C(=O)CCC3)cc1Cl
InChIInChI=1S/C22H18ClF3N4O/c1-12-8-9-15(11-16(12)23)27-20-19-17(6-3-7-18(19)31)29-21(30-20)28-14-5-2-4-13(10-14)22(24,25)26/h2,4-5,8-11H,3,6-7H2,1H3,(H2,27,28,29,30)
InChIKeyPOISOWQPEYKVGI-UHFFFAOYSA-N
XLogP6.46
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one with MolForge

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Related Compounds

2-(4-fluoroanilino)-4-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 30318701
7,7-dimethyl-2,4-bis[3-(trifluoromethyl)anilino]-6,8-dihydroquinazolin-5-one
CID 30320686
4-(3,4-dichloroanilino)-2-(4-ethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 30319078
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
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
5-chloro-2-N-(4-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768832
(7R)-4-methyl-7-phenyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 41386841
4-(4-chloroanilino)-7,7-dimethyl-2-(3-methylanilino)-6,8-dihydroquinazolin-5-one
CID 30320311
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108969164

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one (CID 30320466) is 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc3c2C(=O)CCC3)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is POISOWQPEYKVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c1-12-8-9-15(11-16(12)23)27-20-19-17(6-3-7-18(19)31)29-21(30-20)28-14-5-2-4-13(10-14)22(24,25)26/h2,4-5,8-11H,3,6-7H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one?
4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 446.86 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylanilino)-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 30320466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).