6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one

C18H16ClN3O — CID 1456616

IUPAC6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one
SMILESNc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C18H16ClN3O/c19-13-5-1-11(2-6-13)10-22-17(12-3-4-12)21-16-8-7-14(20)9-15(16)18(22)23/h1-2,5-9,12H,3-4,10,20H2
InChIKeyKSIOPCONMCTNRK-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.56
Rot. Bonds3

About 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one

6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one (PubChem CID 1456616) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one
PubChem CID1456616
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one
SMILESNc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C18H16ClN3O/c19-13-5-1-11(2-6-13)10-22-17(12-3-4-12)21-16-8-7-14(20)9-15(16)18(22)23/h1-2,5-9,12H,3-4,10,20H2
InChIKeyKSIOPCONMCTNRK-UHFFFAOYSA-N
XLogP3.56
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one?
The IUPAC name of 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one (CID 1456616) is 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one.
What is the SMILES notation for 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one?
The canonical SMILES for 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one is Nc1ccc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one?
The InChIKey is KSIOPCONMCTNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-13-5-1-11(2-6-13)10-22-17(12-3-4-12)21-16-8-7-14(20)9-15(16)18(22)23/h1-2,5-9,12H,3-4,10,20H2.
What are the key properties of 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one?
6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one has a molecular weight of 325.80 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(4-chlorophenyl)methyl]-2-cyclopropylquinazolin-4-one is sourced from PubChem (CID 1456616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).