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

C14H18F2N4O3 — CID 135900081

IUPAC6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C14H18F2N4O3/c1-3-4-5-6-7-20-9-8(13(22)19(2)14(20)23)17-11(10(15)16)18-12(9)21/h10H,3-7H2,1-2H3,(H,17,18,21)
InChIKeyJSUHWBVPIPRVNW-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.30
Rot. Bonds6

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

6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135900081) has the molecular formula C14H18F2N4O3 and a molecular weight of 328.32 g/mol. Its IUPAC name is 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135900081
Molecular FormulaC14H18F2N4O3
Molecular Weight328.32 g/mol
Exact Mass328.13
IUPAC Name6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C14H18F2N4O3/c1-3-4-5-6-7-20-9-8(13(22)19(2)14(20)23)17-11(10(15)16)18-12(9)21/h10H,3-7H2,1-2H3,(H,17,18,21)
InChIKeyJSUHWBVPIPRVNW-UHFFFAOYSA-N
XLogP1.30
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(difluoromethyl)-1-hexyl-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 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135900081) is 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CCCCCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21.
What is the InChIKey of 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is JSUHWBVPIPRVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O3/c1-3-4-5-6-7-20-9-8(13(22)19(2)14(20)23)17-11(10(15)16)18-12(9)21/h10H,3-7H2,1-2H3,(H,17,18,21).
What are the key properties of 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 328.32 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135900081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).