N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

C18H23BrN6O — CID 12051957

IUPACN-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(COC)n1nnc2c(Nc3c(C)cc(Br)cc3C)nc(C)nc21
InChIInChI=1S/C18H23BrN6O/c1-6-14(9-26-5)25-18-16(23-24-25)17(20-12(4)21-18)22-15-10(2)7-13(19)8-11(15)3/h7-8,14H,6,9H2,1-5H3,(H,20,21,22)
InChIKeyRCLVEVPCOSKUTK-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.25
Rot. Bonds6

About N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine

N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 12051957) has the molecular formula C18H23BrN6O and a molecular weight of 419.33 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID12051957
Molecular FormulaC18H23BrN6O
Molecular Weight419.33 g/mol
Exact Mass418.11
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCC(COC)n1nnc2c(Nc3c(C)cc(Br)cc3C)nc(C)nc21
InChIInChI=1S/C18H23BrN6O/c1-6-14(9-26-5)25-18-16(23-24-25)17(20-12(4)21-18)22-15-10(2)7-13(19)8-11(15)3/h7-8,14H,6,9H2,1-5H3,(H,20,21,22)
InChIKeyRCLVEVPCOSKUTK-UHFFFAOYSA-N
XLogP4.25
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 12051957) is N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is CCC(COC)n1nnc2c(Nc3c(C)cc(Br)cc3C)nc(C)nc21.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is RCLVEVPCOSKUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O/c1-6-14(9-26-5)25-18-16(23-24-25)17(20-12(4)21-18)22-15-10(2)7-13(19)8-11(15)3/h7-8,14H,6,9H2,1-5H3,(H,20,21,22).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine?
N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 419.33 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-3-(1-methoxybutan-2-yl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 12051957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).