methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate

C28H26N4O5 — CID 17250817

IUPACmethyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1C)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H26N4O5/c1-16-9-10-17(2)21(13-16)29-23(33)15-31-26(34)24-20(27(35)37-3)14-22(18-11-12-18)30-25(24)32(28(31)36)19-7-5-4-6-8-19/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,29,33)
InChIKeyKURPQNNLEVEXNU-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.47
Rot. Bonds6

About methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate

methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 17250817) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID17250817
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Namemethyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1C)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H26N4O5/c1-16-9-10-17(2)21(13-16)29-23(33)15-31-26(34)24-20(27(35)37-3)14-22(18-11-12-18)30-25(24)32(28(31)36)19-7-5-4-6-8-19/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,29,33)
InChIKeyKURPQNNLEVEXNU-UHFFFAOYSA-N
XLogP3.47
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 17250817) is methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1cc(C)ccc1C)c(=O)n2-c1ccccc1.
What is the InChIKey of methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is KURPQNNLEVEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-16-9-10-17(2)21(13-16)29-23(33)15-31-26(34)24-20(27(35)37-3)14-22(18-11-12-18)30-25(24)32(28(31)36)19-7-5-4-6-8-19/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,29,33).
What are the key properties of methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyclopropyl-3-[2-(2,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 17250817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).