N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide

C23H29N5O — CID 109299498

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccnc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C23H29N5O/c29-22(24-13-11-19-7-3-1-4-8-19)21-12-14-25-23(26-21)28-17-15-27(16-18-28)20-9-5-2-6-10-20/h2,5-7,9-10,12,14H,1,3-4,8,11,13,15-18H2,(H,24,29)
InChIKeyXFQVHHPQHCAYOZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.42
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109299498) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109299498
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccnc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C23H29N5O/c29-22(24-13-11-19-7-3-1-4-8-19)21-12-14-25-23(26-21)28-17-15-27(16-18-28)20-9-5-2-6-10-20/h2,5-7,9-10,12,14H,1,3-4,8,11,13,15-18H2,(H,24,29)
InChIKeyXFQVHHPQHCAYOZ-UHFFFAOYSA-N
XLogP3.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109299504
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109251049
N-[2-(cyclohexen-1-yl)ethyl]-5-(4-phenylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109275408
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-phenylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109113643
N-(2-methoxyethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109299826
N-(2-morpholin-4-ylethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109301579
N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109307879
N-(2-phenylethyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297498
N-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109299485
5-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]pyridine-2-carboxamide
CID 109183656
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-phenylpyridine-2,6-dicarboxamide
CID 109095600
2-N-[2-(cyclohexen-1-yl)ethyl]-6-N-(2-morpholin-4-ylethyl)pyridine-2,6-dicarboxamide
CID 109095559

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109299498) is N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide is O=C(NCCC1=CCCCC1)c1ccnc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is XFQVHHPQHCAYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c29-22(24-13-11-19-7-3-1-4-8-19)21-12-14-25-23(26-21)28-17-15-27(16-18-28)20-9-5-2-6-10-20/h2,5-7,9-10,12,14H,1,3-4,8,11,13,15-18H2,(H,24,29).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109299498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).