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

C13H14F4N4O3 — CID 135900076

IUPAC6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2nc(C(F)F)[nH]c(=O)c2n(CCCCC(F)F)c1=O
InChIInChI=1S/C13H14F4N4O3/c1-20-12(23)7-8(11(22)19-10(18-7)9(16)17)21(13(20)24)5-3-2-4-6(14)15/h6,9H,2-5H2,1H3,(H,18,19,22)
InChIKeyYGDPONLEPAJVBL-UHFFFAOYSA-N
MW350.27 g/mol
LogP1.16
Rot. Bonds6

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

6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135900076) has the molecular formula C13H14F4N4O3 and a molecular weight of 350.27 g/mol. Its IUPAC name is 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135900076
Molecular FormulaC13H14F4N4O3
Molecular Weight350.27 g/mol
Exact Mass350.10
IUPAC Name6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2nc(C(F)F)[nH]c(=O)c2n(CCCCC(F)F)c1=O
InChIInChI=1S/C13H14F4N4O3/c1-20-12(23)7-8(11(22)19-10(18-7)9(16)17)21(13(20)24)5-3-2-4-6(14)15/h6,9H,2-5H2,1H3,(H,18,19,22)
InChIKeyYGDPONLEPAJVBL-UHFFFAOYSA-N
XLogP1.16
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135900076) is 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is Cn1c(=O)c2nc(C(F)F)[nH]c(=O)c2n(CCCCC(F)F)c1=O.
What is the InChIKey of 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is YGDPONLEPAJVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4O3/c1-20-12(23)7-8(11(22)19-10(18-7)9(16)17)21(13(20)24)5-3-2-4-6(14)15/h6,9H,2-5H2,1H3,(H,18,19,22).
What are the key properties of 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 350.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-1-(5,5-difluoropentyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135900076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).