3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

C23H21N5O — CID 112852979

IUPAC3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(C(=O)N3CCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C23H21N5O/c24-16-17-8-7-11-19(14-17)25-21-15-20(23(29)28-12-5-2-6-13-28)26-22(27-21)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,25,26,27)
InChIKeyJQVHTRFVWKYETA-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.38
Rot. Bonds4

About 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112852979) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112852979
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(C(=O)N3CCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C23H21N5O/c24-16-17-8-7-11-19(14-17)25-21-15-20(23(29)28-12-5-2-6-13-28)26-22(27-21)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,25,26,27)
InChIKeyJQVHTRFVWKYETA-UHFFFAOYSA-N
XLogP4.38
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
[6-(4-methylanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852761
[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852770
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852782
[6-[4-(dimethylamino)anilino]-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852780
(6-anilino-2-phenylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 112853073
3-[[6-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109196849
[6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852983
6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
CID 112854430
N-(3-cyanophenyl)-2-phenyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 112852927

Frequently Asked Questions

What is the IUPAC name of 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (CID 112852979) is 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(C(=O)N3CCCCC3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JQVHTRFVWKYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-16-17-8-7-11-19(14-17)25-21-15-20(23(29)28-12-5-2-6-13-28)26-22(27-21)18-9-3-1-4-10-18/h1,3-4,7-11,14-15H,2,5-6,12-13H2,(H,25,26,27).
What are the key properties of 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112852979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).