ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

C25H32FN3O4 — CID 134914448

IUPACethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCn1c2c(c(=O)n(CCCC)c1=O)C(c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C25H32FN3O4/c1-5-8-14-28-22-21(23(30)29(25(28)32)15-9-6-2)20(17-10-12-18(26)13-11-17)19(16(4)27-22)24(31)33-7-3/h10-13,20,27H,5-9,14-15H2,1-4H3
InChIKeyMSHYJSVDWOJNRA-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.14
Rot. Bonds9

About ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 134914448) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID134914448
Molecular FormulaC25H32FN3O4
Molecular Weight457.55 g/mol
Exact Mass457.24
IUPAC Nameethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCn1c2c(c(=O)n(CCCC)c1=O)C(c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C25H32FN3O4/c1-5-8-14-28-22-21(23(30)29(25(28)32)15-9-6-2)20(17-10-12-18(26)13-11-17)19(16(4)27-22)24(31)33-7-3/h10-13,20,27H,5-9,14-15H2,1-4H3
InChIKeyMSHYJSVDWOJNRA-UHFFFAOYSA-N
XLogP4.14
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 134914448) is ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is CCCCn1c2c(c(=O)n(CCCC)c1=O)C(c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2.
What is the InChIKey of ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MSHYJSVDWOJNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-5-8-14-28-22-21(23(30)29(25(28)32)15-9-6-2)20(17-10-12-18(26)13-11-17)19(16(4)27-22)24(31)33-7-3/h10-13,20,27H,5-9,14-15H2,1-4H3.
What are the key properties of ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 134914448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).