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

C17H18ClN3O4 — CID 3237018

IUPACmethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H18ClN3O4/c1-25-16(23)11-6-8-20(9-7-11)14-10-15(22)21(17(24)19-14)13-5-3-2-4-12(13)18/h2-5,10-11H,6-9H2,1H3,(H,19,24)
InChIKeyBQEGDYJVAVGWQV-UHFFFAOYSA-N
MW363.80 g/mol
LogP1.57
Rot. Bonds3

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

methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate (PubChem CID 3237018) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
PubChem CID3237018
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Namemethyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C17H18ClN3O4/c1-25-16(23)11-6-8-20(9-7-11)14-10-15(22)21(17(24)19-14)13-5-3-2-4-12(13)18/h2-5,10-11H,6-9H2,1H3,(H,19,24)
InChIKeyBQEGDYJVAVGWQV-UHFFFAOYSA-N
XLogP1.57
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate (CID 3237018) is methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
The InChIKey is BQEGDYJVAVGWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-25-16(23)11-6-8-20(9-7-11)14-10-15(22)21(17(24)19-14)13-5-3-2-4-12(13)18/h2-5,10-11H,6-9H2,1H3,(H,19,24).
What are the key properties of methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate?
methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate has a molecular weight of 363.80 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-chlorophenyl)-2,4-dioxo-1H-pyrimidin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3237018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).