4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine

C16H11BrN6O — CID 19154403

IUPAC4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine
SMILESNc1c(Oc2ccc(Br)cc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H11BrN6O/c17-10-5-7-11(8-6-10)24-16-14(18)15(19-9-20-16)23-13-4-2-1-3-12(13)21-22-23/h1-9H,18H2
InChIKeyAIMZHDFHIODPRL-UHFFFAOYSA-N
MW383.21 g/mol
LogP3.35
Rot. Bonds3

About 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine

4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine (PubChem CID 19154403) has the molecular formula C16H11BrN6O and a molecular weight of 383.21 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine
PubChem CID19154403
Molecular FormulaC16H11BrN6O
Molecular Weight383.21 g/mol
Exact Mass382.02
IUPAC Name4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine
SMILESNc1c(Oc2ccc(Br)cc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C16H11BrN6O/c17-10-5-7-11(8-6-10)24-16-14(18)15(19-9-20-16)23-13-4-2-1-3-12(13)21-22-23/h1-9H,18H2
InChIKeyAIMZHDFHIODPRL-UHFFFAOYSA-N
XLogP3.35
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(benzotriazol-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19137065
4-(4-bromophenoxy)-6-(2,3-dihydroindol-1-yl)pyrimidin-5-amine
CID 22543348
4-(benzotriazol-1-yl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-5-amine
CID 19139045
4-(benzimidazol-1-yl)-6-(4-methylphenoxy)pyrimidin-5-amine
CID 19152669
4-(benzotriazol-1-yl)-5-(4-bromophenyl)thieno[2,3-d]pyrimidine
CID 982637
6-(benzotriazol-1-yl)-4-N-propylpyrimidine-4,5-diamine
CID 19135548
6-(benzotriazol-1-yl)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
CID 19148985
2-[4-[5-amino-6-(4-bromophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 19140744
6-(benzotriazol-1-yl)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19148004
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
6-(4-bromophenoxy)-4-N-methyl-4-N-phenylpyrimidine-4,5-diamine
CID 19144569
6-(benzotriazol-1-yl)-4-N-(2-ethoxyphenyl)pyrimidine-4,5-diamine
CID 19154249

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine (CID 19154403) is 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine is Nc1c(Oc2ccc(Br)cc2)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine?
The InChIKey is AIMZHDFHIODPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6O/c17-10-5-7-11(8-6-10)24-16-14(18)15(19-9-20-16)23-13-4-2-1-3-12(13)21-22-23/h1-9H,18H2.
What are the key properties of 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine?
4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine has a molecular weight of 383.21 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-6-(4-bromophenoxy)pyrimidin-5-amine is sourced from PubChem (CID 19154403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).