4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile

C17H18N6O — CID 109004969

IUPAC4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H18N6O/c18-12-14-2-4-15(5-3-14)21-13-16(24)22-8-10-23(11-9-22)17-19-6-1-7-20-17/h1-7,21H,8-11,13H2
InChIKeyYHSIJSPHXWYFHP-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.11
Rot. Bonds4

About 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile

4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile (PubChem CID 109004969) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
PubChem CID109004969
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H18N6O/c18-12-14-2-4-15(5-3-14)21-13-16(24)22-8-10-23(11-9-22)17-19-6-1-7-20-17/h1-7,21H,8-11,13H2
InChIKeyYHSIJSPHXWYFHP-UHFFFAOYSA-N
XLogP1.11
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
2-(4-piperidin-1-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004935
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
CID 119108490
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 33473460
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzonitrile
CID 109216328
N-(4-cyanophenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113135076
N-(4-cyanophenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108950946
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
3-(4-propan-2-ylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030431

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile (CID 109004969) is 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile?
The InChIKey is YHSIJSPHXWYFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c18-12-14-2-4-15(5-3-14)21-13-16(24)22-8-10-23(11-9-22)17-19-6-1-7-20-17/h1-7,21H,8-11,13H2.
What are the key properties of 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile?
4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile is sourced from PubChem (CID 109004969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).