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

C24H22F2N4O4 — CID 53031355

IUPACethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)N1CCc2c(nc(-c3ccc(F)cc3)n(CC(=O)Nc3ccccc3F)c2=O)C1
InChIInChI=1S/C24H22F2N4O4/c1-2-34-24(33)29-12-11-17-20(13-29)28-22(15-7-9-16(25)10-8-15)30(23(17)32)14-21(31)27-19-6-4-3-5-18(19)26/h3-10H,2,11-14H2,1H3,(H,27,31)
InChIKeyKLZRQLFGCMCKLF-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.34
Rot. Bonds5

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

ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 53031355) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID53031355
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Nameethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)N1CCc2c(nc(-c3ccc(F)cc3)n(CC(=O)Nc3ccccc3F)c2=O)C1
InChIInChI=1S/C24H22F2N4O4/c1-2-34-24(33)29-12-11-17-20(13-29)28-22(15-7-9-16(25)10-8-15)30(23(17)32)14-21(31)27-19-6-4-3-5-18(19)26/h3-10H,2,11-14H2,1H3,(H,27,31)
InChIKeyKLZRQLFGCMCKLF-UHFFFAOYSA-N
XLogP3.34
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-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 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 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-(4-methylphenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 53031305
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
tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 143767824
N-ethyl-2-[6-ethyl-2-(4-fluorophenyl)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 52906227
ethyl N-[5-[2-(2-fluoroanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528028
N-(2,4-difluorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-phenylpyrimidin-1-yl]acetamide
CID 51368513
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 17033124
2-(7-benzyl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(2-methoxyphenyl)acetamide
CID 53031244
2-(7-benzyl-4-oxo-2-propyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 53031416
2-(2,4-dimethyl-6-oxopyrimidin-1-yl)-N-(2-fluorophenyl)acetamide
CID 7748871

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of 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) is ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)N1CCc2c(nc(-c3ccc(F)cc3)n(CC(=O)Nc3ccccc3F)c2=O)C1.
What is the InChIKey of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is KLZRQLFGCMCKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-2-34-24(33)29-12-11-17-20(13-29)28-22(15-7-9-16(25)10-8-15)30(23(17)32)14-21(31)27-19-6-4-3-5-18(19)26/h3-10H,2,11-14H2,1H3,(H,27,31).
What are the key properties of ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 468.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 53031355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).