N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide

C23H31N5O — CID 109310482

IUPACN-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C23H31N5O/c1-2-3-7-13-24-22(29)21-12-14-25-23(26-21)28-18-16-27(17-19-28)15-8-11-20-9-5-4-6-10-20/h4-6,8-12,14H,2-3,7,13,15-19H2,1H3,(H,24,29)/b11-8+
InChIKeyFQPIHGLZHLPSDI-DHZHZOJOSA-N
MW393.54 g/mol
LogP3.23
Rot. Bonds9

About N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide

N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 109310482) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID109310482
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C23H31N5O/c1-2-3-7-13-24-22(29)21-12-14-25-23(26-21)28-18-16-27(17-19-28)15-8-11-20-9-5-4-6-10-20/h4-6,8-12,14H,2-3,7,13,15-19H2,1H3,(H,24,29)/b11-8+
InChIKeyFQPIHGLZHLPSDI-DHZHZOJOSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.23
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

2-(4-benzylpiperazin-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109309418
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109295386
2-(4-methylpiperidin-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109299018
morpholin-4-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109300569
6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propylpyridazine-3-carboxamide
CID 109109268
N-butyl-2-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 109296562
2-(4-ethylpiperazin-1-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine
CID 112888421
N-[2-(dimethylamino)ethyl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridine-2-carboxamide
CID 109207136
[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109296370
2-(2,3-dihydroindol-1-yl)-N-pentylpyrimidine-4-carboxamide
CID 109312097
N-[3-(dimethylamino)propyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109301855
N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109307879

Frequently Asked Questions

What is the IUPAC name of N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide (CID 109310482) is N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide is CCCCCNC(=O)c1ccnc(N2CCN(C/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is FQPIHGLZHLPSDI-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-3-7-13-24-22(29)21-12-14-25-23(26-21)28-18-16-27(17-19-28)15-8-11-20-9-5-4-6-10-20/h4-6,8-12,14H,2-3,7,13,15-19H2,1H3,(H,24,29)/b11-8+.
What are the key properties of N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide?
N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109310482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).