2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

C18H18N6O2 — CID 109346116

IUPAC2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3C#N)ncn2)CC1
InChIInChI=1S/C18H18N6O2/c1-13(25)23-6-8-24(9-7-23)18(26)16-10-17(21-12-20-16)22-15-5-3-2-4-14(15)11-19/h2-5,10,12H,6-9H2,1H3,(H,20,21,22)
InChIKeyYYQNSLKMFGKQOE-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.40
Rot. Bonds3

About 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile

2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 109346116) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID109346116
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
SMILESCC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3C#N)ncn2)CC1
InChIInChI=1S/C18H18N6O2/c1-13(25)23-6-8-24(9-7-23)18(26)16-10-17(21-12-20-16)22-15-5-3-2-4-14(15)11-19/h2-5,10,12H,6-9H2,1H3,(H,20,21,22)
InChIKeyYYQNSLKMFGKQOE-UHFFFAOYSA-N
XLogP1.40
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109353174
1-[4-[6-(4-chloro-2-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346072
N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095
2-[[2-methyl-6-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109373230
1-[4-[6-(2-methoxy-5-methylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346083
(4-ethylpiperazin-1-yl)-[6-(2-fluoroanilino)pyrimidin-4-yl]methanone
CID 109345485
2-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109208545
azepan-1-yl-[6-(2-bromoanilino)pyrimidin-4-yl]methanone
CID 109355664
[6-(2,3-dimethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345153
3-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 109345240
6-(2-cyanoanilino)-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109356188
methyl 4-[[6-(2-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866857

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile (CID 109346116) is 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is CC(=O)N1CCN(C(=O)c2cc(Nc3ccccc3C#N)ncn2)CC1.
What is the InChIKey of 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YYQNSLKMFGKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-13(25)23-6-8-24(9-7-23)18(26)16-10-17(21-12-20-16)22-15-5-3-2-4-14(15)11-19/h2-5,10,12H,6-9H2,1H3,(H,20,21,22).
What are the key properties of 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 109346116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).