3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C18H23BrN6O — CID 10549983

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H23BrN6O/c1-11(2)13-6-7-15(14(19)10-13)25-18-16(23-24-25)17(21-12(3)22-18)20-8-5-9-26-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21,22)
InChIKeyZYOXAUHXWHGBMP-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.85
Rot. Bonds7

About 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10549983) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10549983
Molecular FormulaC18H23BrN6O
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H23BrN6O/c1-11(2)13-6-7-15(14(19)10-13)25-18-16(23-24-25)17(21-12(3)22-18)20-8-5-9-26-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21,22)
InChIKeyZYOXAUHXWHGBMP-UHFFFAOYSA-N
XLogP3.85
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10549983) is 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is COCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZYOXAUHXWHGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-11(2)13-6-7-15(14(19)10-13)25-18-16(23-24-25)17(21-12(3)22-18)20-8-5-9-26-4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21,22).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 419.33 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-N-(3-methoxypropyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10549983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).