4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile

C18H15ClN4O — CID 169147481

IUPAC4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
SMILESCn1c(=O)c(CNCc2ccc(C#N)cc2)cc2ccnc(Cl)c21
InChIInChI=1S/C18H15ClN4O/c1-23-16-14(6-7-22-17(16)19)8-15(18(23)24)11-21-10-13-4-2-12(9-20)3-5-13/h2-8,21H,10-11H2,1H3
InChIKeyOAXFJGBTWQVNIC-UHFFFAOYSA-N
MW338.80 g/mol
LogP2.75
Rot. Bonds4

About 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile

4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile (PubChem CID 169147481) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
PubChem CID169147481
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
SMILESCn1c(=O)c(CNCc2ccc(C#N)cc2)cc2ccnc(Cl)c21
InChIInChI=1S/C18H15ClN4O/c1-23-16-14(6-7-22-17(16)19)8-15(18(23)24)11-21-10-13-4-2-12(9-20)3-5-13/h2-8,21H,10-11H2,1H3
InChIKeyOAXFJGBTWQVNIC-UHFFFAOYSA-N
XLogP2.75
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
CID 169147026
4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
CID 47272282
4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile
CID 155527494
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
4,8-dichloro-1-methyl-2-oxo-1,7-naphthyridine-3-carbonitrile
CID 169147546
8-[[1-(cyanoamino)sulfanylcyclopropyl]methoxy]-N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169147353
3-[[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]methyl]benzonitrile
CID 60918891
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
CID 60918995
N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide
CID 170101994
N-[(4-cyanophenyl)methyl]-1-methyl-8-[[1-[(S)-methylsulfinimidoyl]cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide
CID 169147709
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile (CID 169147481) is 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile is Cn1c(=O)c(CNCc2ccc(C#N)cc2)cc2ccnc(Cl)c21.
What is the InChIKey of 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is OAXFJGBTWQVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-23-16-14(6-7-22-17(16)19)8-15(18(23)24)11-21-10-13-4-2-12(9-20)3-5-13/h2-8,21H,10-11H2,1H3.
What are the key properties of 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 338.80 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 169147481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).