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

C12H13F3N4O3 — CID 135900079

IUPAC6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2nc(C(F)F)[nH]c(=O)c2n(CCCCF)c1=O
InChIInChI=1S/C12H13F3N4O3/c1-18-11(21)6-7(10(20)17-9(16-6)8(14)15)19(12(18)22)5-3-2-4-13/h8H,2-5H2,1H3,(H,16,17,20)
InChIKeySFQVVPUJGHJGSW-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.47
Rot. Bonds5

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

6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135900079) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135900079
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCn1c(=O)c2nc(C(F)F)[nH]c(=O)c2n(CCCCF)c1=O
InChIInChI=1S/C12H13F3N4O3/c1-18-11(21)6-7(10(20)17-9(16-6)8(14)15)19(12(18)22)5-3-2-4-13/h8H,2-5H2,1H3,(H,16,17,20)
InChIKeySFQVVPUJGHJGSW-UHFFFAOYSA-N
XLogP0.47
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.47
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-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135900079) is 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is Cn1c(=O)c2nc(C(F)F)[nH]c(=O)c2n(CCCCF)c1=O.
What is the InChIKey of 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is SFQVVPUJGHJGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c1-18-11(21)6-7(10(20)17-9(16-6)8(14)15)19(12(18)22)5-3-2-4-13/h8H,2-5H2,1H3,(H,16,17,20).
What are the key properties of 6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(difluoromethyl)-1-(4-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 318.26 g/mol, XLogP of 0.47, 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-fluorobutyl)-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135900079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).