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

C13H16F2N4O3 — CID 135900041

IUPAC6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C13H16F2N4O3/c1-3-4-5-6-19-8-7(12(21)18(2)13(19)22)16-10(9(14)15)17-11(8)20/h9H,3-6H2,1-2H3,(H,16,17,20)
InChIKeyIBTRUFFKASGAGV-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.91
Rot. Bonds5

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

6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135900041) has the molecular formula C13H16F2N4O3 and a molecular weight of 314.29 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135900041
Molecular FormulaC13H16F2N4O3
Molecular Weight314.29 g/mol
Exact Mass314.12
IUPAC Name6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C13H16F2N4O3/c1-3-4-5-6-19-8-7(12(21)18(2)13(19)22)16-10(9(14)15)17-11(8)20/h9H,3-6H2,1-2H3,(H,16,17,20)
InChIKeyIBTRUFFKASGAGV-UHFFFAOYSA-N
XLogP0.91
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(difluoromethyl)-3-methyl-1-pentyl-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 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135900041) is 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21.
What is the InChIKey of 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is IBTRUFFKASGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O3/c1-3-4-5-6-19-8-7(12(21)18(2)13(19)22)16-10(9(14)15)17-11(8)20/h9H,3-6H2,1-2H3,(H,16,17,20).
What are the key properties of 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 314.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135900041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).