2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one

C17H16ClN3O — CID 135891137

IUPAC2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O/c1-21(10-12-6-2-4-8-14(12)18)11-16-19-15-9-5-3-7-13(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22)
InChIKeyGXNFRKDRDXKYSY-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.21
Rot. Bonds4

About 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one

2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135891137) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135891137
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1Cl
InChIInChI=1S/C17H16ClN3O/c1-21(10-12-6-2-4-8-14(12)18)11-16-19-15-9-5-3-7-13(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22)
InChIKeyGXNFRKDRDXKYSY-UHFFFAOYSA-N
XLogP3.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
2-[[(2-methoxyphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135756594
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135811807
2-[[(4-ethylphenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135512157
2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135848591
2-[[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]methyl]-3H-quinazolin-4-one
CID 135909602
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135997910
2-[2-[methyl(naphthalen-1-ylmethyl)amino]ethyl]-3H-quinazolin-4-one
CID 135960513
2-[(1R)-1-[(2-chlorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 135830376
2-[[methyl(3-methylbutyl)amino]methyl]-3H-quinazolin-4-one
CID 162424449
N-(2,6-diethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135854716

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one (CID 135891137) is 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one is CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1Cl.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is GXNFRKDRDXKYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-21(10-12-6-2-4-8-14(12)18)11-16-19-15-9-5-3-7-13(15)17(22)20-16/h2-9H,10-11H2,1H3,(H,19,20,22).
What are the key properties of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one?
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 313.79 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135891137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).