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

C24H19FN4O5 — CID 17250660

IUPACmethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2-c1ccccc1
InChIInChI=1S/C24H19FN4O5/c1-14-12-16(23(32)34-2)20-21(26-14)29(15-8-4-3-5-9-15)24(33)28(22(20)31)13-19(30)27-18-11-7-6-10-17(18)25/h3-12H,13H2,1-2H3,(H,27,30)
InChIKeyIJWKRUSDNMOMIX-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.42
Rot. Bonds5

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

methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 17250660) has the molecular formula C24H19FN4O5 and a molecular weight of 462.44 g/mol. Its IUPAC name is methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID17250660
Molecular FormulaC24H19FN4O5
Molecular Weight462.44 g/mol
Exact Mass462.13
IUPAC Namemethyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2-c1ccccc1
InChIInChI=1S/C24H19FN4O5/c1-14-12-16(23(32)34-2)20-21(26-14)29(15-8-4-3-5-9-15)24(33)28(22(20)31)13-19(30)27-18-11-7-6-10-17(18)25/h3-12H,13H2,1-2H3,(H,27,30)
InChIKeyIJWKRUSDNMOMIX-UHFFFAOYSA-N
XLogP2.42
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate (CID 17250660) is methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2-c1ccccc1.
What is the InChIKey of methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is IJWKRUSDNMOMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O5/c1-14-12-16(23(32)34-2)20-21(26-14)29(15-8-4-3-5-9-15)24(33)28(22(20)31)13-19(30)27-18-11-7-6-10-17(18)25/h3-12H,13H2,1-2H3,(H,27,30).
What are the key properties of methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 462.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-fluoroanilino)-2-oxoethyl]-7-methyl-2,4-dioxo-1-phenylpyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 17250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).