2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C21H22FN3O4 — CID 73485143

IUPAC2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(-c3cccc(F)c3)c1C(=O)OCC(C)C)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22FN3O4/c1-11(2)10-29-20(27)15-12(3)23-18-17(19(26)25(5)21(28)24(18)4)16(15)13-7-6-8-14(22)9-13/h6-9,11H,10H2,1-5H3
InChIKeyLVJLZSMIEDOQBZ-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.56
Rot. Bonds4

About 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 73485143) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID73485143
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(-c3cccc(F)c3)c1C(=O)OCC(C)C)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22FN3O4/c1-11(2)10-29-20(27)15-12(3)23-18-17(19(26)25(5)21(28)24(18)4)16(15)13-7-6-8-14(22)9-13/h6-9,11H,10H2,1-5H3
InChIKeyLVJLZSMIEDOQBZ-UHFFFAOYSA-N
XLogP2.56
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

2-methylpropyl 5-(3,4-dimethoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485187
2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485141
prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 78363787
6-(aminomethyl)-5-(3-fluorophenyl)-1,3-dimethyl-7-[methyl(naphthalen-2-yl)amino]pyrido[2,3-d]pyrimidine-2,4-dione
CID 25115298
ethyl 1,3-dimethyl-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carboxylate
CID 47008966
7-(3-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864702
2-methylpropyl 2,6-difluorobenzoate
CID 587969
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
2-methylpropyl 1-[(3-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103112934
ethyl 3-(3-fluorophenyl)-2-methyl-7-propylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137481252
methyl 2-[4-(3-fluorophenyl)-5-methyl-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
CID 162432199
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 73485143) is 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is Cc1nc2c(c(-c3cccc(F)c3)c1C(=O)OCC(C)C)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LVJLZSMIEDOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-11(2)10-29-20(27)15-12(3)23-18-17(19(26)25(5)21(28)24(18)4)16(15)13-7-6-8-14(22)9-13/h6-9,11H,10H2,1-5H3.
What are the key properties of 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(3-fluorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 73485143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).