2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile

C18H21N5 — CID 112869316

IUPAC2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C18H21N5/c1-13-7-9-23(10-8-13)18-11-17(20-14(2)21-18)22-16-6-4-3-5-15(16)12-19/h3-6,11,13H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyDGOCEOBBNQJFKW-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.64
Rot. Bonds3

About 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile

2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112869316) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112869316
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Name2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C18H21N5/c1-13-7-9-23(10-8-13)18-11-17(20-14(2)21-18)22-16-6-4-3-5-15(16)12-19/h3-6,11,13H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyDGOCEOBBNQJFKW-UHFFFAOYSA-N
XLogP3.64
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113194821
2-methyl-6-(4-methylpiperidin-1-yl)-N-(2-phenoxyphenyl)pyrimidin-4-amine
CID 112869302
2-[[1-(6-chloro-2-methylpyrimidin-4-yl)piperidin-4-yl]amino]benzonitrile
CID 126841981
2-[[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112876525
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
N-(2-methoxy-5-methylphenyl)-2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112869263
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
2-methyl-6-(4-methylpiperidin-1-yl)-N-(2,4,6-trimethylphenyl)pyrimidin-4-amine
CID 112869240
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-methyl-6-(4-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112869239
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112869316) is 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccccc2C#N)cc(N2CCC(C)CC2)n1.
What is the InChIKey of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DGOCEOBBNQJFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-13-7-9-23(10-8-13)18-11-17(20-14(2)21-18)22-16-6-4-3-5-15(16)12-19/h3-6,11,13H,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 307.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112869316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).