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

C24H30FN3O4 — CID 134914419

IUPACmethyl 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)OC)=C(C)N2
InChIInChI=1S/C24H30FN3O4/c1-5-7-13-27-21-20(22(29)28(24(27)31)14-8-6-2)19(16-9-11-17(25)12-10-16)18(15(3)26-21)23(30)32-4/h9-12,19,26H,5-8,13-14H2,1-4H3
InChIKeyVQZJQSWXQKAEIS-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.75
Rot. Bonds8

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

methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 134914419) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID134914419
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Namemethyl 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)OC)=C(C)N2
InChIInChI=1S/C24H30FN3O4/c1-5-7-13-27-21-20(22(29)28(24(27)31)14-8-6-2)19(16-9-11-17(25)12-10-16)18(15(3)26-21)23(30)32-4/h9-12,19,26H,5-8,13-14H2,1-4H3
InChIKeyVQZJQSWXQKAEIS-UHFFFAOYSA-N
XLogP3.75
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate (CID 134914419) is methyl 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 methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 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)OC)=C(C)N2.
What is the InChIKey of methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VQZJQSWXQKAEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-5-7-13-27-21-20(22(29)28(24(27)31)14-8-6-2)19(16-9-11-17(25)12-10-16)18(15(3)26-21)23(30)32-4/h9-12,19,26H,5-8,13-14H2,1-4H3.
What are the key properties of methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate?
methyl 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 443.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 134914419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).