1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione

C13H16FN3O3 — CID 58187740

IUPAC1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione
SMILESC=C1Cc2c(n(CCCCF)c(=O)n(C)c2=O)C(=O)N1
InChIInChI=1S/C13H16FN3O3/c1-8-7-9-10(11(18)15-8)17(6-4-3-5-14)13(20)16(2)12(9)19/h1,3-7H2,2H3,(H,15,18)
InChIKeyKEKUOTOIQREZTN-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.10
Rot. Bonds4

About 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione

1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione (PubChem CID 58187740) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione
PubChem CID58187740
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione
SMILESC=C1Cc2c(n(CCCCF)c(=O)n(C)c2=O)C(=O)N1
InChIInChI=1S/C13H16FN3O3/c1-8-7-9-10(11(18)15-8)17(6-4-3-5-14)13(20)16(2)12(9)19/h1,3-7H2,2H3,(H,15,18)
InChIKeyKEKUOTOIQREZTN-UHFFFAOYSA-N
XLogP0.10
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione (CID 58187740) is 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione is C=C1Cc2c(n(CCCCF)c(=O)n(C)c2=O)C(=O)N1.
What is the InChIKey of 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione?
The InChIKey is KEKUOTOIQREZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-8-7-9-10(11(18)15-8)17(6-4-3-5-14)13(20)16(2)12(9)19/h1,3-7H2,2H3,(H,15,18).
What are the key properties of 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione?
1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione has a molecular weight of 281.29 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobutyl)-3-methyl-6-methylidene-5H-pyrido[3,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 58187740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).