2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one

C15H14ClN3O — CID 57388895

IUPAC2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIInChI=1S/C15H14ClN3O/c1-9-6-13-12(14(20)7-9)8-17-15(19-13)18-11-4-2-10(16)3-5-11/h2-5,8-9H,6-7H2,1H3,(H,17,18,19)
InChIKeyHGBMJQVJQBDWKS-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.64
Rot. Bonds2

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

2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 57388895) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID57388895
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1
InChIInChI=1S/C15H14ClN3O/c1-9-6-13-12(14(20)7-9)8-17-15(19-13)18-11-4-2-10(16)3-5-11/h2-5,8-9H,6-7H2,1H3,(H,17,18,19)
InChIKeyHGBMJQVJQBDWKS-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 57388895) is 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is CC1CC(=O)c2cnc(Nc3ccc(Cl)cc3)nc2C1.
What is the InChIKey of 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is HGBMJQVJQBDWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-9-6-13-12(14(20)7-9)8-17-15(19-13)18-11-4-2-10(16)3-5-11/h2-5,8-9H,6-7H2,1H3,(H,17,18,19).
What are the key properties of 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one?
2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 287.75 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-7-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 57388895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).