4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile

C16H14ClN5O — CID 134794701

IUPAC4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3nccc(Cl)n3)C(=O)C2)cc1
InChIInChI=1S/C16H14ClN5O/c17-14-5-6-19-16(20-14)22-8-7-21(11-15(22)23)10-13-3-1-12(9-18)2-4-13/h1-6H,7-8,10-11H2
InChIKeyWBTLPNPLEDFVSK-UHFFFAOYSA-N
MW327.78 g/mol
LogP1.85
Rot. Bonds3

About 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile

4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile (PubChem CID 134794701) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile
PubChem CID134794701
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3nccc(Cl)n3)C(=O)C2)cc1
InChIInChI=1S/C16H14ClN5O/c17-14-5-6-19-16(20-14)22-8-7-21(11-15(22)23)10-13-3-1-12(9-18)2-4-13/h1-6H,7-8,10-11H2
InChIKeyWBTLPNPLEDFVSK-UHFFFAOYSA-N
XLogP1.85
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-[(4-chlorophenyl)methyl]-1-(6-chloropyridazin-3-yl)piperazin-2-one
CID 134795454
4-[[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 31537774
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362
4-[[5-[2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 70154724
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
4-[(4-cyanophenyl)methyl]piperazine-1-sulfonamide
CID 47147013
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109309435
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462
4-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]benzonitrile
CID 126893849

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile (CID 134794701) is 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3nccc(Cl)n3)C(=O)C2)cc1.
What is the InChIKey of 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile?
The InChIKey is WBTLPNPLEDFVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O/c17-14-5-6-19-16(20-14)22-8-7-21(11-15(22)23)10-13-3-1-12(9-18)2-4-13/h1-6H,7-8,10-11H2.
What are the key properties of 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile?
4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile has a molecular weight of 327.78 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chloropyrimidin-2-yl)-3-oxopiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 134794701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).