2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile

C17H14ClN5O2 — CID 118953970

IUPAC2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIInChI=1S/C17H14ClN5O2/c1-9(21-17-20-8-11(7-19)16(23-17)25-2)13-6-10-5-12(18)3-4-14(10)22-15(13)24/h3-6,8-9H,1-2H3,(H,22,24)(H,20,21,23)
InChIKeyQAFWVLDKBWIXLX-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.02
Rot. Bonds4

About 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile

2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile (PubChem CID 118953970) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
PubChem CID118953970
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile
SMILESCOc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N
InChIInChI=1S/C17H14ClN5O2/c1-9(21-17-20-8-11(7-19)16(23-17)25-2)13-6-10-5-12(18)3-4-14(10)22-15(13)24/h3-6,8-9H,1-2H3,(H,22,24)(H,20,21,23)
InChIKeyQAFWVLDKBWIXLX-UHFFFAOYSA-N
XLogP3.02
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(1S)-1-(8-chloro-6-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
CID 146221929
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
2-[[(1S)-1-[8-chloro-2-oxo-7-[(1R)-1-pyridin-2-ylethoxy]-1H-quinolin-3-yl]ethyl]amino]-4-methoxypyrimidine-5-carbonitrile
CID 146221867
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methyl-1,3-thiazole-5-carbonitrile
CID 122637734
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
(4S)-3-[2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 146221941
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile (CID 118953970) is 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile is COc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N.
What is the InChIKey of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile?
The InChIKey is QAFWVLDKBWIXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/c1-9(21-17-20-8-11(7-19)16(23-17)25-2)13-6-10-5-12(18)3-4-14(10)22-15(13)24/h3-6,8-9H,1-2H3,(H,22,24)(H,20,21,23).
What are the key properties of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile?
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile has a molecular weight of 355.79 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-4-methoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 118953970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).