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

C19H25BrN6 — CID 10598041

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCN(CC)c1ncnc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C19H25BrN6/c1-5-7-10-25(6-2)18-17-19(22-12-21-18)26(24-23-17)16-9-8-14(13(3)4)11-15(16)20/h8-9,11-13H,5-7,10H2,1-4H3
InChIKeyGCLLAKWIGDUDSS-UHFFFAOYSA-N
MW417.36 g/mol
LogP4.72
Rot. Bonds7

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

3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10598041) has the molecular formula C19H25BrN6 and a molecular weight of 417.36 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10598041
Molecular FormulaC19H25BrN6
Molecular Weight417.36 g/mol
Exact Mass416.13
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCN(CC)c1ncnc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C19H25BrN6/c1-5-7-10-25(6-2)18-17-19(22-12-21-18)26(24-23-17)16-9-8-14(13(3)4)11-15(16)20/h8-9,11-13H,5-7,10H2,1-4H3
InChIKeyGCLLAKWIGDUDSS-UHFFFAOYSA-N
XLogP4.72
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine (CID 10598041) is 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine is CCCCN(CC)c1ncnc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GCLLAKWIGDUDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6/c1-5-7-10-25(6-2)18-17-19(22-12-21-18)26(24-23-17)16-9-8-14(13(3)4)11-15(16)20/h8-9,11-13H,5-7,10H2,1-4H3.
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-butyl-N-ethyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 417.36 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 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-N-ethyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10598041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).