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

C18H18ClN3O — CID 1173996

IUPAC6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O/c1-2-5-17-21-16-9-8-13(20)10-14(16)18(23)22(17)11-12-6-3-4-7-15(12)19/h3-4,6-10H,2,5,11,20H2,1H3
InChIKeyGIUSZZFJMOEGOA-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.63
Rot. Bonds4

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

6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one (PubChem CID 1173996) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one
PubChem CID1173996
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C18H18ClN3O/c1-2-5-17-21-16-9-8-13(20)10-14(16)18(23)22(17)11-12-6-3-4-7-15(12)19/h3-4,6-10H,2,5,11,20H2,1H3
InChIKeyGIUSZZFJMOEGOA-UHFFFAOYSA-N
XLogP3.63
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.63
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-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one?
The IUPAC name of 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one (CID 1173996) is 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one?
The canonical SMILES for 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one is CCCc1nc2ccc(N)cc2c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one?
The InChIKey is GIUSZZFJMOEGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-2-5-17-21-16-9-8-13(20)10-14(16)18(23)22(17)11-12-6-3-4-7-15(12)19/h3-4,6-10H,2,5,11,20H2,1H3.
What are the key properties of 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one?
6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one has a molecular weight of 327.81 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2-chlorophenyl)methyl]-2-propylquinazolin-4-one is sourced from PubChem (CID 1173996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).