3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile

C17H19N5 — CID 112864690

IUPAC3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(N3CCCCCC3)ncn2)c1
InChIInChI=1S/C17H19N5/c18-12-14-6-5-7-15(10-14)21-16-11-17(20-13-19-16)22-8-3-1-2-4-9-22/h5-7,10-11,13H,1-4,8-9H2,(H,19,20,21)
InChIKeyMNWMZZCBDWNPST-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.47
Rot. Bonds3

About 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile

3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112864690) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112864690
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2cc(N3CCCCCC3)ncn2)c1
InChIInChI=1S/C17H19N5/c18-12-14-6-5-7-15(10-14)21-16-11-17(20-13-19-16)22-8-3-1-2-4-9-22/h5-7,10-11,13H,1-4,8-9H2,(H,19,20,21)
InChIKeyMNWMZZCBDWNPST-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

3-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863108
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
3-[(6-anilinopyrimidin-4-yl)amino]benzonitrile
CID 112864808
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
3-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112909594
3-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353175
N-(4-chloro-3-methylphenyl)-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 122282462
2-(3-cyanoanilino)-N-(4-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 109178743
4-[[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 112863109

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile (CID 112864690) is 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1cccc(Nc2cc(N3CCCCCC3)ncn2)c1.
What is the InChIKey of 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is MNWMZZCBDWNPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c18-12-14-6-5-7-15(10-14)21-16-11-17(20-13-19-16)22-8-3-1-2-4-9-22/h5-7,10-11,13H,1-4,8-9H2,(H,19,20,21).
What are the key properties of 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-(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 3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112864690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).