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

C14H19FN4O3 — CID 135988586

IUPAC6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCn1c(=O)n(C)c(=O)c2nc(C(C)F)[nH]c(=O)c21
InChIInChI=1S/C14H19FN4O3/c1-4-5-6-7-19-10-9(13(21)18(3)14(19)22)16-11(8(2)15)17-12(10)20/h8H,4-7H2,1-3H3,(H,16,17,20)
InChIKeyYJJQIZDNGGYQJH-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.00
Rot. Bonds5

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

6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (PubChem CID 135988586) has the molecular formula C14H19FN4O3 and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.

Molecular Properties

Compound Name6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
PubChem CID135988586
Molecular FormulaC14H19FN4O3
Molecular Weight310.33 g/mol
Exact Mass310.14
IUPAC Name6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione
SMILESCCCCCn1c(=O)n(C)c(=O)c2nc(C(C)F)[nH]c(=O)c21
InChIInChI=1S/C14H19FN4O3/c1-4-5-6-7-19-10-9(13(21)18(3)14(19)22)16-11(8(2)15)17-12(10)20/h8H,4-7H2,1-3H3,(H,16,17,20)
InChIKeyYJJQIZDNGGYQJH-UHFFFAOYSA-N
XLogP1.00
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.00
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)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The IUPAC name of 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione (CID 135988586) is 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione.
What is the SMILES notation for 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The canonical SMILES for 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is CCCCCn1c(=O)n(C)c(=O)c2nc(C(C)F)[nH]c(=O)c21.
What is the InChIKey of 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
The InChIKey is YJJQIZDNGGYQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3/c1-4-5-6-7-19-10-9(13(21)18(3)14(19)22)16-11(8(2)15)17-12(10)20/h8H,4-7H2,1-3H3,(H,16,17,20).
What are the key properties of 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione?
6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione has a molecular weight of 310.33 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-fluoroethyl)-3-methyl-1-pentyl-7H-pyrimido[5,4-d]pyrimidine-2,4,8-trione is sourced from PubChem (CID 135988586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).