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

C25H25FN4O4 — CID 53031321

IUPACethyl 3-[2-(4-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)Nc3ccc(F)cc3)c2=O)C1
InChIInChI=1S/C25H25FN4O4/c1-3-34-25(33)29-13-12-20-21(14-29)28-23(17-6-4-16(2)5-7-17)30(24(20)32)15-22(31)27-19-10-8-18(26)9-11-19/h4-11H,3,12-15H2,1-2H3,(H,27,31)
InChIKeyLOPWQHUIDNBILS-UHFFFAOYSA-N
MW464.50 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 53031321) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl 3-[2-(4-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-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID53031321
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Nameethyl 3-[2-(4-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)Nc3ccc(F)cc3)c2=O)C1
InChIInChI=1S/C25H25FN4O4/c1-3-34-25(33)29-13-12-20-21(14-29)28-23(17-6-4-16(2)5-7-17)30(24(20)32)15-22(31)27-19-10-8-18(26)9-11-19/h4-11H,3,12-15H2,1-2H3,(H,27,31)
InChIKeyLOPWQHUIDNBILS-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

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Related Compounds

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
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
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
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
tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 143767824
2-[2-(4-chlorophenyl)-5-ethyl-4-methyl-6-oxopyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 91887541
2-(7-benzyl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methylphenyl)acetamide
CID 53109812
2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51368740
N-(4-fluorophenyl)-2-[1-methyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl]acetamide
CID 53116283
2-(7-benzyl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 46954333
ethyl 4-[[2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906256

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-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-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 53031321) is ethyl 3-[2-(4-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-(4-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-(4-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)Nc3ccc(F)cc3)c2=O)C1.
What is the InChIKey of ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is LOPWQHUIDNBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-3-34-25(33)29-13-12-20-21(14-29)28-23(17-6-4-16(2)5-7-17)30(24(20)32)15-22(31)27-19-10-8-18(26)9-11-19/h4-11H,3,12-15H2,1-2H3,(H,27,31).
What are the key properties of ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
ethyl 3-[2-(4-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-(4-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 53031321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).