4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile

C17H17N5O — CID 109250082

IUPAC4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C17H17N5O/c18-10-13-4-6-15(7-5-13)21-17-19-11-14(12-20-17)16(23)22-8-2-1-3-9-22/h4-7,11-12H,1-3,8-9H2,(H,19,20,21)
InChIKeyKLGICECEAAMZJB-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.72
Rot. Bonds3

About 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile

4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 109250082) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID109250082
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1
InChIInChI=1S/C17H17N5O/c18-10-13-4-6-15(7-5-13)21-17-19-11-14(12-20-17)16(23)22-8-2-1-3-9-22/h4-7,11-12H,1-3,8-9H2,(H,19,20,21)
InChIKeyKLGICECEAAMZJB-UHFFFAOYSA-N
XLogP2.72
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
4-[[5-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109261079
4-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]benzonitrile
CID 109241313
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917
4-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]benzonitrile
CID 109273685
2-(4-cyanoanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250453

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile (CID 109250082) is 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncc(C(=O)N3CCCCC3)cn2)cc1.
What is the InChIKey of 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KLGICECEAAMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-10-13-4-6-15(7-5-13)21-17-19-11-14(12-20-17)16(23)22-8-2-1-3-9-22/h4-7,11-12H,1-3,8-9H2,(H,19,20,21).
What are the key properties of 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 109250082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).