7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one

C21H18ClN3O — CID 17168355

IUPAC7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2ncc3c(n2)CC(c2cccc(Cl)c2)CC3=O)cc1
InChIInChI=1S/C21H18ClN3O/c1-13-5-7-17(8-6-13)24-21-23-12-18-19(25-21)10-15(11-20(18)26)14-3-2-4-16(22)9-14/h2-9,12,15H,10-11H2,1H3,(H,23,24,25)
InChIKeyDRQNSRLLNJDNBF-UHFFFAOYSA-N
MW363.85 g/mol
LogP5.09
Rot. Bonds3

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

7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 17168355) has the molecular formula C21H18ClN3O and a molecular weight of 363.85 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID17168355
Molecular FormulaC21H18ClN3O
Molecular Weight363.85 g/mol
Exact Mass363.11
IUPAC Name7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESCc1ccc(Nc2ncc3c(n2)CC(c2cccc(Cl)c2)CC3=O)cc1
InChIInChI=1S/C21H18ClN3O/c1-13-5-7-17(8-6-13)24-21-23-12-18-19(25-21)10-15(11-20(18)26)14-3-2-4-16(22)9-14/h2-9,12,15H,10-11H2,1H3,(H,23,24,25)
InChIKeyDRQNSRLLNJDNBF-UHFFFAOYSA-N
XLogP5.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.85
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 17168355) is 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one is Cc1ccc(Nc2ncc3c(n2)CC(c2cccc(Cl)c2)CC3=O)cc1.
What is the InChIKey of 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is DRQNSRLLNJDNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O/c1-13-5-7-17(8-6-13)24-21-23-12-18-19(25-21)10-15(11-20(18)26)14-3-2-4-16(22)9-14/h2-9,12,15H,10-11H2,1H3,(H,23,24,25).
What are the key properties of 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one?
7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 363.85 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 17168355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).