ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C21H20FN3O4 — CID 25238718

IUPACethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C21H20FN3O4/c1-3-29-20(27)15-10-16(13-6-7-13)23-18-17(15)19(26)25(21(28)24(18)2)11-12-4-8-14(22)9-5-12/h4-5,8-10,13H,3,6-7,11H2,1-2H3
InChIKeyUIRFAQQTUGKASY-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.34
Rot. Bonds5

About ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 25238718) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID25238718
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Nameethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIInChI=1S/C21H20FN3O4/c1-3-29-20(27)15-10-16(13-6-7-13)23-18-17(15)19(26)25(21(28)24(18)2)11-12-4-8-14(22)9-5-12/h4-5,8-10,13H,3,6-7,11H2,1-2H3
InChIKeyUIRFAQQTUGKASY-UHFFFAOYSA-N
XLogP2.34
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3-chlorophenyl)methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238717
ethyl 7-cyclopropyl-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812767
ethyl 3-(2-anilino-2-oxoethyl)-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 42582849
ethyl 3-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7-cyclopropyl-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 50812780
ethyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238783
(4-fluorophenyl)methyl 7-cyclopropyl-1-ethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 71897602
methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238738
ethyl 3-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 25238552
methyl 7-cyclopropyl-1-methyl-2,4-dioxo-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]pyrido[2,3-d]pyrimidine-5-carboxylate
CID 95054397
methyl 7-cyclopropyl-3-[(4-ethenylphenyl)methyl]-1-(2-methoxyphenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 17250699
ethyl 7-(1-benzofuran-2-yl)-1-benzyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2380946
N,N-diethyl-3-[(3-fluorophenyl)methyl]-1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxamide
CID 53096992

Frequently Asked Questions

What is the IUPAC name of ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 25238718) is ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C.
What is the InChIKey of ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is UIRFAQQTUGKASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-3-29-20(27)15-10-16(13-6-7-13)23-18-17(15)19(26)25(21(28)24(18)2)11-12-4-8-14(22)9-5-12/h4-5,8-10,13H,3,6-7,11H2,1-2H3.
What are the key properties of ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclopropyl-3-[(4-fluorophenyl)methyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 25238718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).