ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C25H25FN4O4 — CID 53031305

IUPACethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)N1CCc2c(nc(-c3ccc(C)cc3)n(CC(=O)Nc3cccc(F)c3)c2=O)C1
InChIInChI=1S/C25H25FN4O4/c1-3-34-25(33)29-12-11-20-21(14-29)28-23(17-9-7-16(2)8-10-17)30(24(20)32)15-22(31)27-19-6-4-5-18(26)13-19/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,27,31)
InChIKeyINFWVEKVYUDFPG-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.51
Rot. Bonds5

About ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 53031305) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID53031305
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Nameethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)N1CCc2c(nc(-c3ccc(C)cc3)n(CC(=O)Nc3cccc(F)c3)c2=O)C1
InChIInChI=1S/C25H25FN4O4/c1-3-34-25(33)29-12-11-20-21(14-29)28-23(17-9-7-16(2)8-10-17)30(24(20)32)15-22(31)27-19-6-4-5-18(26)13-19/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,27,31)
InChIKeyINFWVEKVYUDFPG-UHFFFAOYSA-N
XLogP3.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031321
ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031355
ethyl 2-(4-fluorophenyl)-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031360
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51368778
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
2-[6-ethyl-2-(4-fluorophenyl)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 171146425
2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(3-fluorophenyl)acetamide
CID 91887534
ethyl 2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 51369781
N-(4-acetylphenyl)-2-[6-methyl-2-(4-methylphenyl)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]acetamide
CID 171146420
N-(3-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9020277
1-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-N-methyl-6-oxopyrimidine-5-carboxamide
CID 53040197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 53031305) is ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)N1CCc2c(nc(-c3ccc(C)cc3)n(CC(=O)Nc3cccc(F)c3)c2=O)C1.
What is the InChIKey of ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is INFWVEKVYUDFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-3-34-25(33)29-12-11-20-21(14-29)28-23(17-9-7-16(2)8-10-17)30(24(20)32)15-22(31)27-19-6-4-5-18(26)13-19/h4-10,13H,3,11-12,14-15H2,1-2H3,(H,27,31).
What are the key properties of ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 53031305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).