N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C21H29BrN6O — CID 12051941

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(COC)n1nnc2c(N(CC)c3ccc(C(C)C)cc3Br)nc(C)nc21
InChIInChI=1S/C21H29BrN6O/c1-7-16(12-29-6)28-21-19(25-26-28)20(23-14(5)24-21)27(8-2)18-10-9-15(13(3)4)11-17(18)22/h9-11,13,16H,7-8,12H2,1-6H3
InChIKeyILIWUQHECYKIOL-UHFFFAOYSA-N
MW461.41 g/mol
LogP5.17
Rot. Bonds8

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 12051941) has the molecular formula C21H29BrN6O and a molecular weight of 461.41 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID12051941
Molecular FormulaC21H29BrN6O
Molecular Weight461.41 g/mol
Exact Mass460.16
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(COC)n1nnc2c(N(CC)c3ccc(C(C)C)cc3Br)nc(C)nc21
InChIInChI=1S/C21H29BrN6O/c1-7-16(12-29-6)28-21-19(25-26-28)20(23-14(5)24-21)27(8-2)18-10-9-15(13(3)4)11-17(18)22/h9-11,13,16H,7-8,12H2,1-6H3
InChIKeyILIWUQHECYKIOL-UHFFFAOYSA-N
XLogP5.17
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 55.17
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-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 12051941) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCC(COC)n1nnc2c(N(CC)c3ccc(C(C)C)cc3Br)nc(C)nc21.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ILIWUQHECYKIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN6O/c1-7-16(12-29-6)28-21-19(25-26-28)20(23-14(5)24-21)27(8-2)18-10-9-15(13(3)4)11-17(18)22/h9-11,13,16H,7-8,12H2,1-6H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 461.41 g/mol, XLogP of 5.17, 8 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-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 12051941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).