5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride

C13H17BrCl3N3O3 — CID 67203539

IUPAC5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride
SMILESCOc1cc(Nc2ncc(Br)cn2)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C13H14BrN3O3.3ClH/c1-18-10-4-9(5-11(19-2)12(10)20-3)17-13-15-6-8(14)7-16-13;;;/h4-7H,1-3H3,(H,15,16,17);3*1H
InChIKeySFERPODECHEWIT-UHFFFAOYSA-N
MW449.56 g/mol
LogP4.27
Rot. Bonds5

About 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride

5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride (PubChem CID 67203539) has the molecular formula C13H17BrCl3N3O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride.

Molecular Properties

Compound Name5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride
PubChem CID67203539
Molecular FormulaC13H17BrCl3N3O3
Molecular Weight449.56 g/mol
Exact Mass446.95
IUPAC Name5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride
SMILESCOc1cc(Nc2ncc(Br)cn2)cc(OC)c1OC.Cl.Cl.Cl
InChIInChI=1S/C13H14BrN3O3.3ClH/c1-18-10-4-9(5-11(19-2)12(10)20-3)17-13-15-6-8(14)7-16-13;;;/h4-7H,1-3H3,(H,15,16,17);3*1H
InChIKeySFERPODECHEWIT-UHFFFAOYSA-N
XLogP4.27
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(4-bromo-3,5-dimethoxyphenyl)pyrimidin-2-amine
CID 133435049
5-bromo-N-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 61374133
5-bromo-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 63874390
6-(1-aminoethyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
CID 53404429
N-(4-methylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109265747
4-chloro-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 22028121
N-cyclohexyl-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 109250436
7-(3-bromophenyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11213555
2-N-(3,5-dimethylphenyl)-6-methyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112928352
4-bromo-1-N-(3,4,5-trimethoxyphenyl)benzene-1,2-diamine
CID 29066562
3-methyl-2-N-(3,4,5-trimethoxyphenyl)pyridine-2,5-diamine
CID 62477219
7-bromo-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile
CID 23437819

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride?
The IUPAC name of 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride (CID 67203539) is 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride.
What is the SMILES notation for 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride?
The canonical SMILES for 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride is COc1cc(Nc2ncc(Br)cn2)cc(OC)c1OC.Cl.Cl.Cl.
What is the InChIKey of 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride?
The InChIKey is SFERPODECHEWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3.3ClH/c1-18-10-4-9(5-11(19-2)12(10)20-3)17-13-15-6-8(14)7-16-13;;;/h4-7H,1-3H3,(H,15,16,17);3*1H.
What are the key properties of 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride?
5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride has a molecular weight of 449.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine;trihydrochloride is sourced from PubChem (CID 67203539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).