4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile

C19H21N5O — CID 155981841

IUPAC4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile
SMILESCc1cnc(N(C)C2CCCN(C(=O)c3ccc(C#N)cc3)C2)nc1
InChIInChI=1S/C19H21N5O/c1-14-11-21-19(22-12-14)23(2)17-4-3-9-24(13-17)18(25)16-7-5-15(10-20)6-8-16/h5-8,11-12,17H,3-4,9,13H2,1-2H3
InChIKeyPOJCYWWEKQYUKQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.40
Rot. Bonds3

About 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile

4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 155981841) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile
PubChem CID155981841
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile
SMILESCc1cnc(N(C)C2CCCN(C(=O)c3ccc(C#N)cc3)C2)nc1
InChIInChI=1S/C19H21N5O/c1-14-11-21-19(22-12-14)23(2)17-4-3-9-24(13-17)18(25)16-7-5-15(10-20)6-8-16/h5-8,11-12,17H,3-4,9,13H2,1-2H3
InChIKeyPOJCYWWEKQYUKQ-UHFFFAOYSA-N
XLogP2.40
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 155981854
4-[3-(methylamino)piperidine-1-carbonyl]benzonitrile
CID 62534463
4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
CID 129343587
2-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
CID 155981899
1-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 155981878
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 155981928
methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 142544570
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
6-[[(3R)-1-benzoylpiperidin-3-yl]amino]-5-chloropyridine-3-carbonitrile
CID 96549568

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile (CID 155981841) is 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile is Cc1cnc(N(C)C2CCCN(C(=O)c3ccc(C#N)cc3)C2)nc1.
What is the InChIKey of 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile?
The InChIKey is POJCYWWEKQYUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14-11-21-19(22-12-14)23(2)17-4-3-9-24(13-17)18(25)16-7-5-15(10-20)6-8-16/h5-8,11-12,17H,3-4,9,13H2,1-2H3.
What are the key properties of 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile?
4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl-(5-methylpyrimidin-2-yl)amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 155981841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).