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

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Related Compounds

(2R)-3-(4,6-dimethoxypyrimidin-2-yl)-2-(3-ethyl-5-methoxy-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393189
2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile
CID 59393007
2-[(4,6-dimethoxypyrimidin-2-yl)methyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)butanenitrile
CID 59393295
3-(2-chloro-6-methoxy-4-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393526
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(2-methoxy-6-methyl-4-pyridinyl)-2-methylpropanenitrile
CID 70290208
4-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyridine-2-carbonitrile
CID 59393310
3-(2-chloro-6-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;3-(6-chloro-2-methoxy-3-pyridinyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;methane
CID 161090660
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile
CID 59393441
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393436
3-(3-aminophenyl)-2-(3-ethyl-6-fluoro-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 89045459
3-[2-chloro-6-(2-methoxyethoxy)pyrimidin-4-yl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393485
3-[2-cyano-2-[3-ethyl-6-(2-methoxyethoxy)-2-oxo-1H-quinolin-7-yl]propyl]benzonitrile
CID 59392995

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).