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

C13H15F3N4O3 — CID 145495622

IUPAC6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCC(F)CCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C13H15F3N4O3/c1-6(14)4-3-5-20-8-7(12(22)19(2)13(20)23)17-10(9(15)16)18-11(8)21/h6,9H,3-5H2,1-2H3,(H,17,18,21)
InChIKeyPDEHDOVBTBCRGE-UHFFFAOYSA-N
MW332.28 g/mol
LogP0.86
Rot. Bonds5

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

6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 145495622) has the molecular formula C13H15F3N4O3 and a molecular weight of 332.28 g/mol. Its IUPAC name is 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID145495622
Molecular FormulaC13H15F3N4O3
Molecular Weight332.28 g/mol
Exact Mass332.11
IUPAC Name6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCC(F)CCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21
InChIInChI=1S/C13H15F3N4O3/c1-6(14)4-3-5-20-8-7(12(22)19(2)13(20)23)17-10(9(15)16)18-11(8)21/h6,9H,3-5H2,1-2H3,(H,17,18,21)
InChIKeyPDEHDOVBTBCRGE-UHFFFAOYSA-N
XLogP0.86
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 145495622) is 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CC(F)CCCn1c(=O)n(C)c(=O)c2nc(C(F)F)[nH]c(=O)c21.
What is the InChIKey of 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is PDEHDOVBTBCRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3/c1-6(14)4-3-5-20-8-7(12(22)19(2)13(20)23)17-10(9(15)16)18-11(8)21/h6,9H,3-5H2,1-2H3,(H,17,18,21).
What are the key properties of 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 332.28 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1-(4-fluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 145495622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).