2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one

C17H16ClN3O — CID 90235858

IUPAC2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one
SMILESCc1cccc2c(=O)n(-c3cccc(Cl)c3)c([C@H](C)N)nc12
InChIInChI=1S/C17H16ClN3O/c1-10-5-3-8-14-15(10)20-16(11(2)19)21(17(14)22)13-7-4-6-12(18)9-13/h3-9,11H,19H2,1-2H3/t11-/m0/s1
InChIKeyULWGMXVSQMTIDH-NSHDSACASA-N
MW313.79 g/mol
LogP3.37
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one

2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one (PubChem CID 90235858) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one
PubChem CID90235858
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one
SMILESCc1cccc2c(=O)n(-c3cccc(Cl)c3)c([C@H](C)N)nc12
InChIInChI=1S/C17H16ClN3O/c1-10-5-3-8-14-15(10)20-16(11(2)19)21(17(14)22)13-7-4-6-12(18)9-13/h3-9,11H,19H2,1-2H3/t11-/m0/s1
InChIKeyULWGMXVSQMTIDH-NSHDSACASA-N
XLogP3.37
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one (CID 90235858) is 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one is Cc1cccc2c(=O)n(-c3cccc(Cl)c3)c([C@H](C)N)nc12.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one?
The InChIKey is ULWGMXVSQMTIDH-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-10-5-3-8-14-15(10)20-16(11(2)19)21(17(14)22)13-7-4-6-12(18)9-13/h3-9,11H,19H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one?
2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one has a molecular weight of 313.79 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-(3-chlorophenyl)-8-methylquinazolin-4-one is sourced from PubChem (CID 90235858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).