2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile

C17H19N5 — CID 112901682

IUPAC2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H19N5/c18-13-14-7-3-4-8-15(14)20-16-9-10-19-17(21-16)22-11-5-1-2-6-12-22/h3-4,7-10H,1-2,5-6,11-12H2,(H,19,20,21)
InChIKeyJSZGGXNCIMFRGO-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.47
Rot. Bonds3

About 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile

2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112901682) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112901682
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1ccnc(N2CCCCCC2)n1
InChIInChI=1S/C17H19N5/c18-13-14-7-3-4-8-15(14)20-16-9-10-19-17(21-16)22-11-5-1-2-6-12-22/h3-4,7-10H,1-2,5-6,11-12H2,(H,19,20,21)
InChIKeyJSZGGXNCIMFRGO-UHFFFAOYSA-N
XLogP3.47
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rilpivirine
CID 6451164
Dapivirine
CID 214347
Rilpivirine Hydrochloride
CID 11711114
4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
Jnj-38893777
CID 16742146
2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 948954
4-[[5-Bromo-2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethyl-benzonitrile
CID 486381
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 488777
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270789

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112901682) is 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1ccnc(N2CCCCCC2)n1.
What is the InChIKey of 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JSZGGXNCIMFRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c18-13-14-7-3-4-8-15(14)20-16-9-10-19-17(21-16)22-11-5-1-2-6-12-22/h3-4,7-10H,1-2,5-6,11-12H2,(H,19,20,21).
What are the key properties of 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112901682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).