2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide

C23H22N6O — CID 109309435

IUPAC2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H22N6O/c24-16-18-6-8-20(9-7-18)26-22(30)21-10-11-25-23(27-21)29-14-12-28(13-15-29)17-19-4-2-1-3-5-19/h1-11H,12-15,17H2,(H,26,30)
InChIKeySZJQNERBHNTELX-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.92
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide

2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide (PubChem CID 109309435) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
PubChem CID109309435
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C23H22N6O/c24-16-18-6-8-20(9-7-18)26-22(30)21-10-11-25-23(27-21)29-14-12-28(13-15-29)17-19-4-2-1-3-5-19/h1-11H,12-15,17H2,(H,26,30)
InChIKeySZJQNERBHNTELX-UHFFFAOYSA-N
XLogP2.92
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109309427
N-(4-cyanophenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310358
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297617
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
2-(4-methylpiperazin-1-yl)-N-phenylpyrimidine-4-carboxamide
CID 109302090
2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109309418
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
N-(4-cyanophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 33473460
2-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidine-4-carboxamide
CID 109309414
N-(4-cyanophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109124224
4-[4-(4-benzylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 109302704
2-(azepan-1-yl)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109313208

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide (CID 109309435) is 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2ccnc(N3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The InChIKey is SZJQNERBHNTELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c24-16-18-6-8-20(9-7-18)26-22(30)21-10-11-25-23(27-21)29-14-12-28(13-15-29)17-19-4-2-1-3-5-19/h1-11H,12-15,17H2,(H,26,30).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).