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

C18H23BrN6 — CID 10739909

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H23BrN6/c1-5-6-9-20-17-16-18(22-12(4)21-17)25(24-23-16)15-8-7-13(11(2)3)10-14(15)19/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21,22)
InChIKeyCUWAJJBGBREZMA-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.62
Rot. Bonds6

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

3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10739909) has the molecular formula C18H23BrN6 and a molecular weight of 403.33 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10739909
Molecular FormulaC18H23BrN6
Molecular Weight403.33 g/mol
Exact Mass402.12
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C18H23BrN6/c1-5-6-9-20-17-16-18(22-12(4)21-17)25(24-23-16)15-8-7-13(11(2)3)10-14(15)19/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21,22)
InChIKeyCUWAJJBGBREZMA-UHFFFAOYSA-N
XLogP4.62
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.62
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 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10739909) is 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is CUWAJJBGBREZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6/c1-5-6-9-20-17-16-18(22-12(4)21-17)25(24-23-16)15-8-7-13(11(2)3)10-14(15)19/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,21,22).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 403.33 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10739909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).