2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile

C21H19N5O2 — CID 59393007

IUPAC2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3nc(C#N)cc(OC)n3)cc2[nH]c1=O
InChIInChI=1S/C21H19N5O2/c1-4-13-7-14-5-6-15(8-17(14)25-20(13)27)21(2,12-23)10-18-24-16(11-22)9-19(26-18)28-3/h5-9H,4,10H2,1-3H3,(H,25,27)
InChIKeyTUQUWLZFMNTYOD-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.78
Rot. Bonds5

About 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile

2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile (PubChem CID 59393007) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile
PubChem CID59393007
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3nc(C#N)cc(OC)n3)cc2[nH]c1=O
InChIInChI=1S/C21H19N5O2/c1-4-13-7-14-5-6-15(8-17(14)25-20(13)27)21(2,12-23)10-18-24-16(11-22)9-19(26-18)28-3/h5-9H,4,10H2,1-3H3,(H,25,27)
InChIKeyTUQUWLZFMNTYOD-UHFFFAOYSA-N
XLogP2.78
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile?
The IUPAC name of 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile (CID 59393007) is 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile?
The canonical SMILES for 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile is CCc1cc2ccc(C(C)(C#N)Cc3nc(C#N)cc(OC)n3)cc2[nH]c1=O.
What is the InChIKey of 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile?
The InChIKey is TUQUWLZFMNTYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-4-13-7-14-5-6-15(8-17(14)25-20(13)27)21(2,12-23)10-18-24-16(11-22)9-19(26-18)28-3/h5-9H,4,10H2,1-3H3,(H,25,27).
What are the key properties of 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile?
2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile is sourced from PubChem (CID 59393007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).