2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile

C21H21ClN4O3 — CID 59393363

IUPAC2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile
SMILESCCc1cc2cc(Cl)c(C(C)(C#N)Cc3nc(OC)cc(OC)n3)cc2[nH]c1=O
InChIInChI=1S/C21H21ClN4O3/c1-5-12-6-13-7-15(22)14(8-16(13)24-20(12)27)21(2,11-23)10-17-25-18(28-3)9-19(26-17)29-4/h6-9H,5,10H2,1-4H3,(H,24,27)
InChIKeyXIMACKLIZAZZOK-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.58
Rot. Bonds6

About 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile

2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile (PubChem CID 59393363) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile
PubChem CID59393363
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile
SMILESCCc1cc2cc(Cl)c(C(C)(C#N)Cc3nc(OC)cc(OC)n3)cc2[nH]c1=O
InChIInChI=1S/C21H21ClN4O3/c1-5-12-6-13-7-15(22)14(8-16(13)24-20(12)27)21(2,11-23)10-17-25-18(28-3)9-19(26-17)29-4/h6-9H,5,10H2,1-4H3,(H,24,27)
InChIKeyXIMACKLIZAZZOK-UHFFFAOYSA-N
XLogP3.58
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile (CID 59393363) is 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile is CCc1cc2cc(Cl)c(C(C)(C#N)Cc3nc(OC)cc(OC)n3)cc2[nH]c1=O.
What is the InChIKey of 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile?
The InChIKey is XIMACKLIZAZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-5-12-6-13-7-15(22)14(8-16(13)24-20(12)27)21(2,11-23)10-17-25-18(28-3)9-19(26-17)29-4/h6-9H,5,10H2,1-4H3,(H,24,27).
What are the key properties of 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile?
2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile has a molecular weight of 412.88 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 59393363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).