2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile

C16H17N5 — CID 112868587

IUPAC2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(N2CCCC2)n1
InChIInChI=1S/C16H17N5/c1-12-18-15(10-16(19-12)21-8-4-5-9-21)20-14-7-3-2-6-13(14)11-17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,20)
InChIKeyQEMNLDUHXMKMOP-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.00
Rot. Bonds3

About 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile

2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 112868587) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID112868587
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(N2CCCC2)n1
InChIInChI=1S/C16H17N5/c1-12-18-15(10-16(19-12)21-8-4-5-9-21)20-14-7-3-2-6-13(14)11-17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,20)
InChIKeyQEMNLDUHXMKMOP-UHFFFAOYSA-N
XLogP3.00
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.00
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
N-(2-chlorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868891
N-(2-bromophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868937
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[6-(2-ethylpiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112876525
2-[[6-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877330
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
N-(2-ethoxyphenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868907
2-[(6-phenyl-2-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934646
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile (CID 112868587) is 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile is Cc1nc(Nc2ccccc2C#N)cc(N2CCCC2)n1.
What is the InChIKey of 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is QEMNLDUHXMKMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-12-18-15(10-16(19-12)21-8-4-5-9-21)20-14-7-3-2-6-13(14)11-17/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,20).
What are the key properties of 2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile?
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 279.35 g/mol, XLogP of 3.00, 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-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 112868587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).