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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Related Compounds

2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112869316
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
2-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 133336053
1-(2,6-dimethylpyrimidin-4-yl)-N-(2-fluorophenyl)piperidin-4-amine
CID 133330878
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 133336170
4-chloro-6-[4-(2-iodophenoxy)piperidin-1-yl]-2-methylpyrimidine
CID 133337360
2-(cyclopentylamino)benzonitrile
CID 10535560
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-2-methylquinolin-4-amine
CID 133336114
N-(2-cyanophenyl)-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367562
1-(6-chloro-2-methylpyrimidin-4-yl)-4-phenylazepane
CID 133286642
5-chloro-2-[4-(2-fluoroanilino)piperidin-1-yl]benzonitrile
CID 133330842
2-[[1-(2-aminoethyl)piperidin-4-yl]amino]benzonitrile
CID 117027563

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).