2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

C15H15BrN8O — CID 135984695

IUPAC2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(-c3ccncn3)nc2c2[nH]c(Br)nc21
InChIInChI=1S/C15H15BrN8O/c1-2-3-4-7-23-12-10(19-14(16)21-12)13-20-11(22-24(13)15(23)25)9-5-6-17-8-18-9/h5-6,8H,2-4,7H2,1H3,(H,19,21)
InChIKeyRXBTYKMWDWWCFA-UHFFFAOYSA-N
MW403.24 g/mol
LogP2.18
Rot. Bonds5

About 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one

2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (PubChem CID 135984695) has the molecular formula C15H15BrN8O and a molecular weight of 403.24 g/mol. Its IUPAC name is 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.

Molecular Properties

Compound Name2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
PubChem CID135984695
Molecular FormulaC15H15BrN8O
Molecular Weight403.24 g/mol
Exact Mass402.06
IUPAC Name2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
SMILESCCCCCn1c(=O)n2nc(-c3ccncn3)nc2c2[nH]c(Br)nc21
InChIInChI=1S/C15H15BrN8O/c1-2-3-4-7-23-12-10(19-14(16)21-12)13-20-11(22-24(13)15(23)25)9-5-6-17-8-18-9/h5-6,8H,2-4,7H2,1H3,(H,19,21)
InChIKeyRXBTYKMWDWWCFA-UHFFFAOYSA-N
XLogP2.18
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The IUPAC name of 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one (CID 135984695) is 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one.
What is the SMILES notation for 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The canonical SMILES for 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is CCCCCn1c(=O)n2nc(-c3ccncn3)nc2c2[nH]c(Br)nc21.
What is the InChIKey of 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
The InChIKey is RXBTYKMWDWWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN8O/c1-2-3-4-7-23-12-10(19-14(16)21-12)13-20-11(22-24(13)15(23)25)9-5-6-17-8-18-9/h5-6,8H,2-4,7H2,1H3,(H,19,21).
What are the key properties of 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one?
2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one has a molecular weight of 403.24 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-pentyl-8-pyrimidin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one is sourced from PubChem (CID 135984695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).