2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile

C18H22N6 — CID 175649533

IUPAC2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(NC2CCCN(c3ccccc3C#N)C2)n1
InChIInChI=1S/C18H22N6/c1-23(2)18-20-10-9-17(22-18)21-15-7-5-11-24(13-15)16-8-4-3-6-14(16)12-19/h3-4,6,8-10,15H,5,7,11,13H2,1-2H3,(H,20,21,22)
InChIKeyHLDHKMXWQGGXMI-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.50
Rot. Bonds4

About 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile

2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile (PubChem CID 175649533) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
PubChem CID175649533
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
SMILESCN(C)c1nccc(NC2CCCN(c3ccccc3C#N)C2)n1
InChIInChI=1S/C18H22N6/c1-23(2)18-20-10-9-17(22-18)21-15-7-5-11-24(13-15)16-8-4-3-6-14(16)12-19/h3-4,6,8-10,15H,5,7,11,13H2,1-2H3,(H,20,21,22)
InChIKeyHLDHKMXWQGGXMI-UHFFFAOYSA-N
XLogP2.50
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
CID 172901375
2-N,2-N-dimethyl-4-N-(1-pyridin-2-ylpiperidin-3-yl)pyrimidine-2,4-diamine
CID 172900660
3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 175650072
2-N,2-N-dimethyl-4-N-[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 172899532
2-N,2-N-dimethyl-4-N-[1-[2-(triazol-2-yl)ethyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 175649042
4-N-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901240
2-N,2-N-dimethyl-4-N-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 175649508
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172904403
N-[1-(2-methoxyphenyl)piperidin-3-yl]-6-methylpyridin-2-amine
CID 133483342
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-3-nitropyridine-4-carbonitrile
CID 133411802
2-chloro-6-[3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]piperidin-1-yl]benzonitrile
CID 175649978
4-N-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901908

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile (CID 175649533) is 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile is CN(C)c1nccc(NC2CCCN(c3ccccc3C#N)C2)n1.
What is the InChIKey of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is HLDHKMXWQGGXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-23(2)18-20-10-9-17(22-18)21-15-7-5-11-24(13-15)16-8-4-3-6-14(16)12-19/h3-4,6,8-10,15H,5,7,11,13H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile?
2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 175649533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).