methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

C21H15ClN4O4 — CID 126457134

IUPACmethyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H15ClN4O4/c1-30-20(28)15-8-5-11-24-18(15)26-19(27)14-7-4-10-23-17(14)25(21(26)29)12-13-6-2-3-9-16(13)22/h2-11H,12H2,1H3
InChIKeyUCVIGSRFUKANES-UHFFFAOYSA-N
MW422.83 g/mol
LogP2.43
Rot. Bonds4

About methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 126457134) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID126457134
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Namemethyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C21H15ClN4O4/c1-30-20(28)15-8-5-11-24-18(15)26-19(27)14-7-4-10-23-17(14)25(21(26)29)12-13-6-2-3-9-16(13)22/h2-11H,12H2,1H3
InChIKeyUCVIGSRFUKANES-UHFFFAOYSA-N
XLogP2.43
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 126457134) is methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is UCVIGSRFUKANES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c1-30-20(28)15-8-5-11-24-18(15)26-19(27)14-7-4-10-23-17(14)25(21(26)29)12-13-6-2-3-9-16(13)22/h2-11H,12H2,1H3.
What are the key properties of methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 422.83 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 126457134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).