ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate

C17H19ClN4O4 — CID 5310566

IUPACethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H19ClN4O4/c1-2-26-17(25)21-9-7-20(8-10-21)14-11-15(23)22(16(24)19-14)13-6-4-3-5-12(13)18/h3-6,11H,2,7-10H2,1H3,(H,19,24)
InChIKeyBVQNBGIFSSTTAS-UHFFFAOYSA-N
MW378.82 g/mol
LogP1.46
Rot. Bonds3

About ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate

ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 5310566) has the molecular formula C17H19ClN4O4 and a molecular weight of 378.82 g/mol. Its IUPAC name is ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID5310566
Molecular FormulaC17H19ClN4O4
Molecular Weight378.82 g/mol
Exact Mass378.11
IUPAC Nameethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H19ClN4O4/c1-2-26-17(25)21-9-7-20(8-10-21)14-11-15(23)22(16(24)19-14)13-6-4-3-5-12(13)18/h3-6,11H,2,7-10H2,1H3,(H,19,24)
InChIKeyBVQNBGIFSSTTAS-UHFFFAOYSA-N
XLogP1.46
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate (CID 5310566) is ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is BVQNBGIFSSTTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4/c1-2-26-17(25)21-9-7-20(8-10-21)14-11-15(23)22(16(24)19-14)13-6-4-3-5-12(13)18/h3-6,11H,2,7-10H2,1H3,(H,19,24).
What are the key properties of ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate?
ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 378.82 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5310566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).