2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile

C13H15ClN4O — CID 133190132

IUPAC2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC1CCN(C(=O)C(C#N)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C13H15ClN4O/c1-9-2-4-18(5-3-9)13(19)10(7-15)11-6-12(14)17-8-16-11/h6,8-10H,2-5H2,1H3
InChIKeyKJXAUBPQUSDSCZ-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.00
Rot. Bonds2

About 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile

2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile (PubChem CID 133190132) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
PubChem CID133190132
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile
SMILESCC1CCN(C(=O)C(C#N)c2cc(Cl)ncn2)CC1
InChIInChI=1S/C13H15ClN4O/c1-9-2-4-18(5-3-9)13(19)10(7-15)11-6-12(14)17-8-16-11/h6,8-10H,2-5H2,1H3
InChIKeyKJXAUBPQUSDSCZ-UHFFFAOYSA-N
XLogP2.00
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 133190137
2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)-4-oxobutanenitrile
CID 82138960
2-amino-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18715079
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930
methane;2-methyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 143298111
(6-chloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 55209897
1-[3-[(6-chloropyrimidin-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 167995722
4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
CID 40953021
4-(3-fluorophenoxy)-2-(4-methylpiperidine-1-carbonyl)butanenitrile
CID 82136752
3-[3-amino-4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzonitrile
CID 66996980
N-(3,5-dichlorophenyl)-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044981
(4-chloro-6-methyl-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 81225286

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile (CID 133190132) is 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile is CC1CCN(C(=O)C(C#N)c2cc(Cl)ncn2)CC1.
What is the InChIKey of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?
The InChIKey is KJXAUBPQUSDSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-9-2-4-18(5-3-9)13(19)10(7-15)11-6-12(14)17-8-16-11/h6,8-10H,2-5H2,1H3.
What are the key properties of 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile?
2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile has a molecular weight of 278.74 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloropyrimidin-4-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanenitrile is sourced from PubChem (CID 133190132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).