ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

C15H18N4O2S — CID 126849929

IUPACethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3cccs3)ncn2)CC1
InChIInChI=1S/C15H18N4O2S/c1-2-21-15(20)19-7-5-18(6-8-19)14-10-12(16-11-17-14)13-4-3-9-22-13/h3-4,9-11H,2,5-8H2,1H3
InChIKeyNJFSVDZQCRJPOB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.48
Rot. Bonds3

About ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 126849929) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID126849929
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nameethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3cccs3)ncn2)CC1
InChIInChI=1S/C15H18N4O2S/c1-2-21-15(20)19-7-5-18(6-8-19)14-10-12(16-11-17-14)13-4-3-9-22-13/h3-4,9-11H,2,5-8H2,1H3
InChIKeyNJFSVDZQCRJPOB-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862923
1-(6-thiophen-2-ylpyrimidin-4-yl)piperidin-4-amine
CID 126848865
1-(6-thiophen-2-ylpyrimidin-4-yl)azetidine-3-carboxylic acid
CID 126848857
ethyl 4-[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 109345115
ethyl 4-[1-(6-phenylpyrimidin-4-yl)azetidine-3-carbonyl]piperazine-1-carboxylate
CID 121168073
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
CID 35508684
ethyl 4-(6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-3-carbonyl)piperazine-1-carboxylate
CID 42271077
1-(6-thiophen-2-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 126848882
2-[1-oxo-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 56724575
ethyl 4-[6-(azepan-1-yl)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352856
ethyl 4-[6-(butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112855122
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 126849929) is ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3cccs3)ncn2)CC1.
What is the InChIKey of ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is NJFSVDZQCRJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-2-21-15(20)19-7-5-18(6-8-19)14-10-12(16-11-17-14)13-4-3-9-22-13/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 126849929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).