ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

C20H29N5O3 — CID 109299362

IUPACethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H29N5O3/c1-2-28-20(27)25-14-12-24(13-15-25)18(26)17-9-11-22-19(23-17)21-10-8-16-6-4-3-5-7-16/h6,9,11H,2-5,7-8,10,12-15H2,1H3,(H,21,22,23)
InChIKeyFKJYXIQRHNUVEC-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.69
Rot. Bonds6

About ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 109299362) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID109299362
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nameethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccnc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H29N5O3/c1-2-28-20(27)25-14-12-24(13-15-25)18(26)17-9-11-22-19(23-17)21-10-8-16-6-4-3-5-7-16/h6,9,11H,2-5,7-8,10,12-15H2,1H3,(H,21,22,23)
InChIKeyFKJYXIQRHNUVEC-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
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

ethyl 4-[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 109275554
ethyl 4-[2-(3-methylbutylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109310281
ethyl 4-[2-[(4-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109304473
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109299504
ethyl 4-[2-(propan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109295181
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112911230
ethyl 4-[2-[(4-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109306352
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109299417
[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109323265
2-(butylamino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-4-carboxamide
CID 109296312
ethyl 4-[2-(butan-2-ylamino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109297137
2-[2-(cyclohexen-1-yl)ethylamino]-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109299415

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate (CID 109299362) is ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccnc(NCCC3=CCCCC3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is FKJYXIQRHNUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-2-28-20(27)25-14-12-24(13-15-25)18(26)17-9-11-22-19(23-17)21-10-8-16-6-4-3-5-7-16/h6,9,11H,2-5,7-8,10,12-15H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109299362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).