ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate

C17H27N5O3 — CID 109352795

IUPACethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCCCCNC(=O)c1cc(N2CCN(C(=O)OCC)CC2)ncn1
InChIInChI=1S/C17H27N5O3/c1-3-5-6-7-18-16(23)14-12-15(20-13-19-14)21-8-10-22(11-9-21)17(24)25-4-2/h12-13H,3-11H2,1-2H3,(H,18,23)
InChIKeyOCOYQULXVITFLO-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.68
Rot. Bonds7

About ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 109352795) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID109352795
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Nameethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCCCCNC(=O)c1cc(N2CCN(C(=O)OCC)CC2)ncn1
InChIInChI=1S/C17H27N5O3/c1-3-5-6-7-18-16(23)14-12-15(20-13-19-14)21-8-10-22(11-9-21)17(24)25-4-2/h12-13H,3-11H2,1-2H3,(H,18,23)
InChIKeyOCOYQULXVITFLO-UHFFFAOYSA-N
XLogP1.68
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetylpiperazin-1-yl)-N-butylpyrimidine-4-carboxamide
CID 109340018
ethyl 4-[6-(2-phenylethylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109350551
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
ethyl 4-[6-[(2,5-dimethylphenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352809
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
ethyl 4-[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109345115
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
ethyl 4-[2-(butylcarbamoyl)pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109079428
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352856
ethyl 4-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]piperidine-1-carboxylate
CID 109088657
ethyl 4-[2-methyl-6-(pentylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112875252
ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 109352795) is ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate is CCCCCNC(=O)c1cc(N2CCN(C(=O)OCC)CC2)ncn1.
What is the InChIKey of ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is OCOYQULXVITFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-3-5-6-7-18-16(23)14-12-15(20-13-19-14)21-8-10-22(11-9-21)17(24)25-4-2/h12-13H,3-11H2,1-2H3,(H,18,23).
What are the key properties of ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(pentylcarbamoyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 109352795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).