4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine

C14H17BrClN5O3 — CID 86616040

IUPAC4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine
SMILESCOc1cc(CNc2nc(N)nc(Cl)c2N)c(Br)c(OC)c1OC
InChIInChI=1S/C14H17BrClN5O3/c1-22-7-4-6(8(15)11(24-3)10(7)23-2)5-19-13-9(17)12(16)20-14(18)21-13/h4H,5,17H2,1-3H3,(H3,18,19,20,21)
InChIKeyAXWIVELRPLRJAB-UHFFFAOYSA-N
MW418.68 g/mol
LogP2.69
Rot. Bonds6

About 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine

4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine (PubChem CID 86616040) has the molecular formula C14H17BrClN5O3 and a molecular weight of 418.68 g/mol. Its IUPAC name is 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine
PubChem CID86616040
Molecular FormulaC14H17BrClN5O3
Molecular Weight418.68 g/mol
Exact Mass417.02
IUPAC Name4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine
SMILESCOc1cc(CNc2nc(N)nc(Cl)c2N)c(Br)c(OC)c1OC
InChIInChI=1S/C14H17BrClN5O3/c1-22-7-4-6(8(15)11(24-3)10(7)23-2)5-19-13-9(17)12(16)20-14(18)21-13/h4H,5,17H2,1-3H3,(H3,18,19,20,21)
InChIKeyAXWIVELRPLRJAB-UHFFFAOYSA-N
XLogP2.69
TPSA117.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.68
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-9-(2-bromo-3,4,5-trimethoxy-benzyl)-9H-purin-2-ylamine
CID 11294416
9-(2-bromo-3,4,5-trimethoxy-benzyl)-6-chloro-9H-purin-2-ylamine
CID 11396254
2-Azanyl-9-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-6-chloranyl-purin-8-ol
CID 155920143
2-amino-9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloro-7H-purine-8-thione
CID 162767133
9-(2-bromo-3,4,5-trimethoxy-benzyl)-9H-purine-2,6-diamine
CID 16735064
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-9H-purine-6-thiol
CID 16735702
6-[(2-bromo-3,4,5-trimethoxy-phenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
CID 469855
9-[[2-Bromo-4-(chloromethoxy)-3,5-dimethoxyphenyl]methyl]-6-fluoropurin-2-amine
CID 141225947
6-chloro-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 14257490
6-chloro-2-N-(2,2-dimethylpropyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 20785919
6-chloro-N4-(3,4,5-trimethoxy-benzyl)-pyrimidine-2,4,5-triamine
CID 21882854
9-[(2-Bromo-4-butoxy-3,5-dimethoxyphenyl)methyl]-6-chloropurin-2-amine
CID 21882872

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine?
The IUPAC name of 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine (CID 86616040) is 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine?
The canonical SMILES for 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine is COc1cc(CNc2nc(N)nc(Cl)c2N)c(Br)c(OC)c1OC.
What is the InChIKey of 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine?
The InChIKey is AXWIVELRPLRJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN5O3/c1-22-7-4-6(8(15)11(24-3)10(7)23-2)5-19-13-9(17)12(16)20-14(18)21-13/h4H,5,17H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine?
4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine has a molecular weight of 418.68 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropyrimidine-2,4,5-triamine is sourced from PubChem (CID 86616040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).