6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one

C16H14ClN3O — CID 135450956

IUPAC6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
SMILESC[C@H](Nc1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C16H14ClN3O/c1-10(11-5-3-2-4-6-11)18-16-19-14-8-7-12(17)9-13(14)15(21)20-16/h2-10H,1H3,(H2,18,19,20,21)/t10-/m0/s1
InChIKeyKHNGXKJLPQHUDT-JTQLQIEISA-N
MW299.76 g/mol
LogP3.75
Rot. Bonds3

About 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one

6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one (PubChem CID 135450956) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
PubChem CID135450956
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
SMILESC[C@H](Nc1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C16H14ClN3O/c1-10(11-5-3-2-4-6-11)18-16-19-14-8-7-12(17)9-13(14)15(21)20-16/h2-10H,1H3,(H2,18,19,20,21)/t10-/m0/s1
InChIKeyKHNGXKJLPQHUDT-JTQLQIEISA-N
XLogP3.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[(6-chloro-4-oxo-3H-quinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135430600
6-chloro-2-[[(1S)-1-cyclohexylethyl]amino]-3H-quinazolin-4-one
CID 135407746
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
CID 136779695
2-amino-6-[1-(3-chlorophenyl)ethylamino]-3H-quinazolin-4-one
CID 135419221
N-[1-(3-chlorophenyl)ethyl]-1H-benzimidazol-2-amine
CID 60724213
6-methyl-N-(1-phenylethyl)-1H-benzimidazol-2-amine
CID 45017469
6-chloro-2-[(1R)-1-hydroxyethyl]-3H-quinazolin-4-one
CID 137201177
6-chloro-N-[1-(4-methoxyphenyl)ethyl]-1H-benzimidazol-2-amine
CID 82562713
2,6-dichloro-3H-quinazolin-4-one
CID 135742281
6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
CID 136808817
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 137264134
6-methyl-3-[[(1R)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135800050

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one (CID 135450956) is 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one is C[C@H](Nc1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one?
The InChIKey is KHNGXKJLPQHUDT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10(11-5-3-2-4-6-11)18-16-19-14-8-7-12(17)9-13(14)15(21)20-16/h2-10H,1H3,(H2,18,19,20,21)/t10-/m0/s1.
What are the key properties of 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one?
6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one has a molecular weight of 299.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one is sourced from PubChem (CID 135450956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).