1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione

C14H17F3N4O3 — CID 135988585

IUPAC1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCC(F)c1nc2c(=O)n(C)c(=O)n(CCCCC(F)F)c2c(=O)[nH]1
InChIInChI=1S/C14H17F3N4O3/c1-7(15)11-18-9-10(12(22)19-11)21(6-4-3-5-8(16)17)14(24)20(2)13(9)23/h7-8H,3-6H2,1-2H3,(H,18,19,22)
InChIKeyRATBNWQPHMHAGH-UHFFFAOYSA-N
MW346.31 g/mol
LogP1.25
Rot. Bonds6

About 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione

1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135988585) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135988585
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCC(F)c1nc2c(=O)n(C)c(=O)n(CCCCC(F)F)c2c(=O)[nH]1
InChIInChI=1S/C14H17F3N4O3/c1-7(15)11-18-9-10(12(22)19-11)21(6-4-3-5-8(16)17)14(24)20(2)13(9)23/h7-8H,3-6H2,1-2H3,(H,18,19,22)
InChIKeyRATBNWQPHMHAGH-UHFFFAOYSA-N
XLogP1.25
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135988585) is 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CC(F)c1nc2c(=O)n(C)c(=O)n(CCCCC(F)F)c2c(=O)[nH]1.
What is the InChIKey of 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is RATBNWQPHMHAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-7(15)11-18-9-10(12(22)19-11)21(6-4-3-5-8(16)17)14(24)20(2)13(9)23/h7-8H,3-6H2,1-2H3,(H,18,19,22).
What are the key properties of 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 346.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluoropentyl)-6-(1-fluoroethyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135988585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).