1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

C21H18ClN5O — CID 10453088

IUPAC1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCN(c3ccccc3)CC2)ncn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H18ClN5O/c22-16-6-8-18(9-7-16)27-15-24-20(19(14-23)21(27)28)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,15H,10-13H2
InChIKeyCHJXQTXEWQFGKS-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.08
Rot. Bonds3

About 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile

1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 10453088) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
PubChem CID10453088
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(N2CCN(c3ccccc3)CC2)ncn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C21H18ClN5O/c22-16-6-8-18(9-7-16)27-15-24-20(19(14-23)21(27)28)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,15H,10-13H2
InChIKeyCHJXQTXEWQFGKS-UHFFFAOYSA-N
XLogP3.08
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 13306025
1,3-dimethyl-2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 17449906
3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164609041
5-amino-3-[4-(4-chlorophenyl)piperazin-1-yl]-1H-pyrazole-4-carbonitrile
CID 10425046
4-methoxy-2-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 1470924
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
CID 58732894
4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]benzonitrile
CID 133274035
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
(9aS)-1-(4-chlorophenyl)-4-oxo-8-phenyl-6,7,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-3-carbonitrile
CID 92919190

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile (CID 10453088) is 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is N#Cc1c(N2CCN(c3ccccc3)CC2)ncn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is CHJXQTXEWQFGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-16-6-8-18(9-7-16)27-15-24-20(19(14-23)21(27)28)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9,15H,10-13H2.
What are the key properties of 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile?
1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 391.86 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-oxo-4-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 10453088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).