ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate

C20H29N5O3 — CID 109299504

IUPACethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(C(=O)NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H29N5O3/c1-2-28-20(27)25-14-12-24(13-15-25)19-22-11-9-17(23-19)18(26)21-10-8-16-6-4-3-5-7-16/h6,9,11H,2-5,7-8,10,12-15H2,1H3,(H,21,26)
InChIKeyIJHMOGLRSRDVSL-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate

ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 109299504) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID109299504
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nameethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nccc(C(=O)NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H29N5O3/c1-2-28-20(27)25-14-12-24(13-15-25)19-22-11-9-17(23-19)18(26)21-10-8-16-6-4-3-5-7-16/h6,9,11H,2-5,7-8,10,12-15H2,1H3,(H,21,26)
InChIKeyIJHMOGLRSRDVSL-UHFFFAOYSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109299498
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109299362
2-(4-acetylpiperazin-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109323382
ethyl 4-[4-(piperidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109298454
2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109296312
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112911230
2-(4-acetylpiperazin-1-yl)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109303008
ethyl 4-[4-[(1,1-dioxothiolan-3-yl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109309204
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
ethyl 4-[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 109275554
2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109299551
ethyl 4-[4-[(3-fluorophenyl)carbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109310266

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 109299504) is ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nccc(C(=O)NCCC3=CCCCC3)n2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is IJHMOGLRSRDVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-28-20(27)25-14-12-24(13-15-25)19-22-11-9-17(23-19)18(26)21-10-8-16-6-4-3-5-7-16/h6,9,11H,2-5,7-8,10,12-15H2,1H3,(H,21,26).
What are the key properties of ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate?
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109299504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).