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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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).