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

C20H20ClN3O4 — CID 8833972

IUPACethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C20H20ClN3O4/c1-4-28-19(26)14-9-15(12-5-7-13(21)8-6-12)22-17-16(14)18(25)23-20(27)24(17)10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,23,25,27)
InChIKeyZPCFTCBBQUUDFI-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.24
Rot. Bonds5

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

ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 8833972) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID8833972
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Nameethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C20H20ClN3O4/c1-4-28-19(26)14-9-15(12-5-7-13(21)8-6-12)22-17-16(14)18(25)23-20(27)24(17)10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,23,25,27)
InChIKeyZPCFTCBBQUUDFI-UHFFFAOYSA-N
XLogP3.24
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 8833972) is ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZPCFTCBBQUUDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-4-28-19(26)14-9-15(12-5-7-13(21)8-6-12)22-17-16(14)18(25)23-20(27)24(17)10-11(2)3/h5-9,11H,4,10H2,1-3H3,(H,23,25,27).
What are the key properties of ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorophenyl)-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 8833972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).