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

C18H20ClN3O4 — CID 3245559

IUPACethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C18H20ClN3O4/c1-2-26-17(24)12-7-9-21(10-8-12)15-11-16(23)22(18(25)20-15)14-6-4-3-5-13(14)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,25)
InChIKeyBRUXCWATIWJVFE-UHFFFAOYSA-N
MW377.83 g/mol
LogP1.96
Rot. Bonds4

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

ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate (PubChem CID 3245559) has the molecular formula C18H20ClN3O4 and a molecular weight of 377.83 g/mol. Its IUPAC name is ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
PubChem CID3245559
Molecular FormulaC18H20ClN3O4
Molecular Weight377.83 g/mol
Exact Mass377.11
IUPAC Nameethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C18H20ClN3O4/c1-2-26-17(24)12-7-9-21(10-8-12)15-11-16(23)22(18(25)20-15)14-6-4-3-5-13(14)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,25)
InChIKeyBRUXCWATIWJVFE-UHFFFAOYSA-N
XLogP1.96
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate (CID 3245559) is ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The InChIKey is BRUXCWATIWJVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4/c1-2-26-17(24)12-7-9-21(10-8-12)15-11-16(23)22(18(25)20-15)14-6-4-3-5-13(14)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,25).
What are the key properties of ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3245559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).