2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile

C21H22N4O3 — CID 59393441

IUPAC2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CCOc3nccc(OC)n3)cc2[nH]c1=O
InChIInChI=1S/C21H22N4O3/c1-4-14-11-15-5-6-16(12-17(15)24-19(14)26)21(2,13-22)8-10-28-20-23-9-7-18(25-20)27-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,24,26)
InChIKeyGEKUIAXJBALVPC-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.14
Rot. Bonds7

About 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile

2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile (PubChem CID 59393441) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile
PubChem CID59393441
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CCOc3nccc(OC)n3)cc2[nH]c1=O
InChIInChI=1S/C21H22N4O3/c1-4-14-11-15-5-6-16(12-17(15)24-19(14)26)21(2,13-22)8-10-28-20-23-9-7-18(25-20)27-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,24,26)
InChIKeyGEKUIAXJBALVPC-UHFFFAOYSA-N
XLogP3.14
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile?
The IUPAC name of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile (CID 59393441) is 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile.
What is the SMILES notation for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile?
The canonical SMILES for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile is CCc1cc2ccc(C(C)(C#N)CCOc3nccc(OC)n3)cc2[nH]c1=O.
What is the InChIKey of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile?
The InChIKey is GEKUIAXJBALVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-4-14-11-15-5-6-16(12-17(15)24-19(14)26)21(2,13-22)8-10-28-20-23-9-7-18(25-20)27-3/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,24,26).
What are the key properties of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile?
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile has a molecular weight of 378.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile is sourced from PubChem (CID 59393441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).