2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile

C17H18ClN5 — CID 126841981

IUPAC2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile
SMILESCc1nc(Cl)cc(N2CCC(Nc3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H18ClN5/c1-12-20-16(18)10-17(21-12)23-8-6-14(7-9-23)22-15-5-3-2-4-13(15)11-19/h2-5,10,14,22H,6-9H2,1H3
InChIKeyDEBVIZYFGZYXIA-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.39
Rot. Bonds3

About 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile

2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile (PubChem CID 126841981) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile
PubChem CID126841981
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile
SMILESCc1nc(Cl)cc(N2CCC(Nc3ccccc3C#N)CC2)n1
InChIInChI=1S/C17H18ClN5/c1-12-20-16(18)10-17(21-12)23-8-6-14(7-9-23)22-15-5-3-2-4-13(15)11-19/h2-5,10,14,22H,6-9H2,1H3
InChIKeyDEBVIZYFGZYXIA-UHFFFAOYSA-N
XLogP3.39
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile (CID 126841981) is 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile is Cc1nc(Cl)cc(N2CCC(Nc3ccccc3C#N)CC2)n1.
What is the InChIKey of 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile?
The InChIKey is DEBVIZYFGZYXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-12-20-16(18)10-17(21-12)23-8-6-14(7-9-23)22-15-5-3-2-4-13(15)11-19/h2-5,10,14,22H,6-9H2,1H3.
What are the key properties of 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile?
2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 126841981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).