N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

C21H29N5O2 — CID 108972558

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H29N5O2/c27-18(22-12-7-17-5-2-1-3-6-17)21(8-9-21)19(28)25-13-15-26(16-14-25)20-23-10-4-11-24-20/h4-5,10-11H,1-3,6-9,12-16H2,(H,22,27)
InChIKeyKTHQNASSDXKVNB-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.91
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 108972558) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID108972558
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H29N5O2/c27-18(22-12-7-17-5-2-1-3-6-17)21(8-9-21)19(28)25-13-15-26(16-14-25)20-23-10-4-11-24-20/h4-5,10-11H,1-3,6-9,12-16H2,(H,22,27)
InChIKeyKTHQNASSDXKVNB-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108977459
[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152726
N-cyclopropyl-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108970652
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109251049
N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 108984169
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109299498
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(4-piperidin-1-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108972635
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109299504
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108972559
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113104871
1-N-[2-(cyclohexen-1-yl)ethyl]-1-N'-(2,6-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108972660
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111209751

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (CID 108972558) is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is O=C(NCCC1=CCCCC1)C1(C(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is KTHQNASSDXKVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-18(22-12-7-17-5-2-1-3-6-17)21(8-9-21)19(28)25-13-15-26(16-14-25)20-23-10-4-11-24-20/h4-5,10-11H,1-3,6-9,12-16H2,(H,22,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.91, 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]-1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108972558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).