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

C17H21BrN6O — CID 10692645

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H21BrN6O/c1-10(2)12-5-6-14(13(18)9-12)24-17-15(22-23-24)16(19-7-8-25-4)20-11(3)21-17/h5-6,9-10H,7-8H2,1-4H3,(H,19,20,21)
InChIKeyWTAQFTSGMJXRGY-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.46
Rot. Bonds6

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

3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 10692645) has the molecular formula C17H21BrN6O and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID10692645
Molecular FormulaC17H21BrN6O
Molecular Weight405.30 g/mol
Exact Mass404.10
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCOCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIInChI=1S/C17H21BrN6O/c1-10(2)12-5-6-14(13(18)9-12)24-17-15(22-23-24)16(19-7-8-25-4)20-11(3)21-17/h5-6,9-10H,7-8H2,1-4H3,(H,19,20,21)
InChIKeyWTAQFTSGMJXRGY-UHFFFAOYSA-N
XLogP3.46
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.46
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-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 10692645) is 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is COCCNc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WTAQFTSGMJXRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O/c1-10(2)12-5-6-14(13(18)9-12)24-17-15(22-23-24)16(19-7-8-25-4)20-11(3)21-17/h5-6,9-10H,7-8H2,1-4H3,(H,19,20,21).
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
3-(2-bromo-4-propan-2-ylphenyl)-N-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 405.30 g/mol, XLogP of 3.46, 6 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-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 10692645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).