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

C15H21FN4O3 — CID 135988599

IUPAC6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCCn1c(=O)n(C)c(=O)c2nc(C(C)F)[nH]c(=O)c21
InChIInChI=1S/C15H21FN4O3/c1-4-5-6-7-8-20-11-10(14(22)19(3)15(20)23)17-12(9(2)16)18-13(11)21/h9H,4-8H2,1-3H3,(H,17,18,21)
InChIKeyFSHYURBASFUTKB-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.39
Rot. Bonds6

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

6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135988599) has the molecular formula C15H21FN4O3 and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135988599
Molecular FormulaC15H21FN4O3
Molecular Weight324.36 g/mol
Exact Mass324.16
IUPAC Name6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCCn1c(=O)n(C)c(=O)c2nc(C(C)F)[nH]c(=O)c21
InChIInChI=1S/C15H21FN4O3/c1-4-5-6-7-8-20-11-10(14(22)19(3)15(20)23)17-12(9(2)16)18-13(11)21/h9H,4-8H2,1-3H3,(H,17,18,21)
InChIKeyFSHYURBASFUTKB-UHFFFAOYSA-N
XLogP1.39
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.39
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-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135988599) is 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CCCCCCn1c(=O)n(C)c(=O)c2nc(C(C)F)[nH]c(=O)c21.
What is the InChIKey of 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is FSHYURBASFUTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O3/c1-4-5-6-7-8-20-11-10(14(22)19(3)15(20)23)17-12(9(2)16)18-13(11)21/h9H,4-8H2,1-3H3,(H,17,18,21).
What are the key properties of 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 324.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-1-hexyl-3-methyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135988599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).