ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

C20H31N5O2 — CID 112911230

IUPACethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H31N5O2/c1-3-27-20(26)25-13-11-24(12-14-25)18-15-16(2)22-19(23-18)21-10-9-17-7-5-4-6-8-17/h7,15H,3-6,8-14H2,1-2H3,(H,21,22,23)
InChIKeyVRYYSJKHKRQZOS-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 112911230) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID112911230
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Nameethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C)nc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H31N5O2/c1-3-27-20(26)25-13-11-24(12-14-25)18-15-16(2)22-19(23-18)21-10-9-17-7-5-4-6-8-17/h7,15H,3-6,8-14H2,1-2H3,(H,21,22,23)
InChIKeyVRYYSJKHKRQZOS-UHFFFAOYSA-N
XLogP3.37
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.37
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

4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112911190
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109299362
[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109323265
ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112921204
ethyl 4-[[4-[2-(cyclohexen-1-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 6616627
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
1-[4-[4-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112911054
ethyl 4-[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 109275554
ethyl 4-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 109299504
N-[2-(cyclohexen-1-yl)ethyl]-4-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-2-amine
CID 112911256
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
1-[4-[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 112911230) is ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C)nc(NCCC3=CCCCC3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is VRYYSJKHKRQZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-3-27-20(26)25-13-11-24(12-14-25)18-15-16(2)22-19(23-18)21-10-9-17-7-5-4-6-8-17/h7,15H,3-6,8-14H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 3.37, 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]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 112911230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).