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

C19H25BrN6O — CID 12051938

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCN(c1ccc(C(C)C)cc1Br)c1nc(C)nc2c1nnn2CCOC
InChIInChI=1S/C19H25BrN6O/c1-6-25(16-8-7-14(12(2)3)11-15(16)20)18-17-19(22-13(4)21-18)26(24-23-17)9-10-27-5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyOKSVAEVEDRHJOZ-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.22
Rot. Bonds7

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

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 12051938) has the molecular formula C19H25BrN6O and a molecular weight of 433.35 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID12051938
Molecular FormulaC19H25BrN6O
Molecular Weight433.35 g/mol
Exact Mass432.13
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCN(c1ccc(C(C)C)cc1Br)c1nc(C)nc2c1nnn2CCOC
InChIInChI=1S/C19H25BrN6O/c1-6-25(16-8-7-14(12(2)3)11-15(16)20)18-17-19(22-13(4)21-18)26(24-23-17)9-10-27-5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyOKSVAEVEDRHJOZ-UHFFFAOYSA-N
XLogP4.22
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 12051938) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCN(c1ccc(C(C)C)cc1Br)c1nc(C)nc2c1nnn2CCOC.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is OKSVAEVEDRHJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6O/c1-6-25(16-8-7-14(12(2)3)11-15(16)20)18-17-19(22-13(4)21-18)26(24-23-17)9-10-27-5/h7-8,11-12H,6,9-10H2,1-5H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 433.35 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 12051938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).