3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile

C19H21N5O — CID 134539269

IUPAC3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile
SMILESCN1CCC(CNc2ncc(C(=O)c3cccc(C#N)c3)cn2)CC1
InChIInChI=1S/C19H21N5O/c1-24-7-5-14(6-8-24)11-21-19-22-12-17(13-23-19)18(25)16-4-2-3-15(9-16)10-20/h2-4,9,12-14H,5-8,11H2,1H3,(H,21,22,23)
InChIKeyIPJPYVMHSGTJNY-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.33
Rot. Bonds5

About 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile

3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile (PubChem CID 134539269) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile
PubChem CID134539269
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile
SMILESCN1CCC(CNc2ncc(C(=O)c3cccc(C#N)c3)cn2)CC1
InChIInChI=1S/C19H21N5O/c1-24-7-5-14(6-8-24)11-21-19-22-12-17(13-23-19)18(25)16-4-2-3-15(9-16)10-20/h2-4,9,12-14H,5-8,11H2,1H3,(H,21,22,23)
InChIKeyIPJPYVMHSGTJNY-UHFFFAOYSA-N
XLogP2.33
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
3-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
CID 68710696
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
3-[(E)-1-(dimethylamino)-3-(1-methylpiperidin-4-yl)-3-oxoprop-1-en-2-yl]benzonitrile
CID 90058455
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
butane;N-[(1E)-2-(3-cyanobenzoyl)buta-1,3-dienyl]-N'-[(1-methylpiperidin-4-yl)methyl]ethanimidamide
CID 145196863
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-[2-[[1-(5-aminopyrazin-2-yl)cyclopropyl]amino]pyrimidine-5-carbonyl]benzonitrile
CID 134539194
3-cyano-N-[2-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]benzamide
CID 111338613
ethyl 6-[(1-methylpiperidin-4-yl)methylamino]quinoline-3-carboxylate
CID 150591604
(1-methylpyrazol-4-yl) 3-cyanobenzoate
CID 86814188

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
The IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile (CID 134539269) is 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile is CN1CCC(CNc2ncc(C(=O)c3cccc(C#N)c3)cn2)CC1.
What is the InChIKey of 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
The InChIKey is IPJPYVMHSGTJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-24-7-5-14(6-8-24)11-21-19-22-12-17(13-23-19)18(25)16-4-2-3-15(9-16)10-20/h2-4,9,12-14H,5-8,11H2,1H3,(H,21,22,23).
What are the key properties of 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile?
3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpiperidin-4-yl)methylamino]pyrimidine-5-carbonyl]benzonitrile is sourced from PubChem (CID 134539269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).