methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C19H18ClN3O4 — CID 4827614

IUPACmethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C19H18ClN3O4/c1-10(2)9-23-16-15(17(24)22-19(23)26)13(18(25)27-3)8-14(21-16)11-4-6-12(20)7-5-11/h4-8,10H,9H2,1-3H3,(H,22,24,26)
InChIKeyRGFLUABKUMILGF-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.85
Rot. Bonds4

About methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 4827614) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID4827614
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C19H18ClN3O4/c1-10(2)9-23-16-15(17(24)22-19(23)26)13(18(25)27-3)8-14(21-16)11-4-6-12(20)7-5-11/h4-8,10H,9H2,1-3H3,(H,22,24,26)
InChIKeyRGFLUABKUMILGF-UHFFFAOYSA-N
XLogP2.85
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 4827614) is methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is RGFLUABKUMILGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-10(2)9-23-16-15(17(24)22-19(23)26)13(18(25)27-3)8-14(21-16)11-4-6-12(20)7-5-11/h4-8,10H,9H2,1-3H3,(H,22,24,26).
What are the key properties of methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 4827614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).