2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide

C21H29N5O — CID 109309418

IUPAC2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H29N5O/c1-2-3-7-11-22-20(27)19-10-12-23-21(24-19)26-15-13-25(14-16-26)17-18-8-5-4-6-9-18/h4-6,8-10,12H,2-3,7,11,13-17H2,1H3,(H,22,27)
InChIKeyNKBWHQBCOVVFKQ-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.72
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide

2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109309418) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
PubChem CID109309418
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C21H29N5O/c1-2-3-7-11-22-20(27)19-10-12-23-21(24-19)26-15-13-25(14-16-26)17-18-8-5-4-6-9-18/h4-6,8-10,12H,2-3,7,11,13-17H2,1H3,(H,22,27)
InChIKeyNKBWHQBCOVVFKQ-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310482
2-(4-benzylpiperazin-1-yl)-N,N-diethylpyrimidine-4-carboxamide
CID 109309414
2-(4-methylpiperidin-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109299018
N-butyl-2-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109296562
2-(4-benzylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109309427
N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109307879
[2-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302552
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297498
2-(4-benzylpiperazin-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109309435
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
2-(2,3-dihydroindol-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109312097
N-(2-methoxyethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109299826

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide (CID 109309418) is 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1ccnc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is NKBWHQBCOVVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-2-3-7-11-22-20(27)19-10-12-23-21(24-19)26-15-13-25(14-16-26)17-18-8-5-4-6-9-18/h4-6,8-10,12H,2-3,7,11,13-17H2,1H3,(H,22,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide?
2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109309418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).