6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione

C14H20F2N4O2 — CID 136633617

IUPAC6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
SMILESCCCCCCN1C(=O)N(C)Cc2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C14H20F2N4O2/c1-3-4-5-6-7-20-10-9(8-19(2)14(20)22)17-12(11(15)16)18-13(10)21/h11H,3-8H2,1-2H3,(H,17,18,21)
InChIKeyRBVSWBLJCOFWNX-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.66
Rot. Bonds6

About 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione

6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione (PubChem CID 136633617) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione.

Molecular Properties

Compound Name6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
PubChem CID136633617
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Name6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
SMILESCCCCCCN1C(=O)N(C)Cc2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C14H20F2N4O2/c1-3-4-5-6-7-20-10-9(8-19(2)14(20)22)17-12(11(15)16)18-13(10)21/h11H,3-8H2,1-2H3,(H,17,18,21)
InChIKeyRBVSWBLJCOFWNX-UHFFFAOYSA-N
XLogP2.66
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione 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)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
The IUPAC name of 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione (CID 136633617) is 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione.
What is the SMILES notation for 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
The canonical SMILES for 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione is CCCCCCN1C(=O)N(C)Cc2nc(C(F)F)[nH]c(=O)c21.
What is the InChIKey of 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
The InChIKey is RBVSWBLJCOFWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-3-4-5-6-7-20-10-9(8-19(2)14(20)22)17-12(11(15)16)18-13(10)21/h11H,3-8H2,1-2H3,(H,17,18,21).
What are the key properties of 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione?
6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione has a molecular weight of 314.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1-hexyl-3-methyl-4,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione is sourced from PubChem (CID 136633617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).