N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine

C21H18BrN5O2 — CID 12052763

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCc1nc(C)n2nc(-c3ccc(Br)cc3)nc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H18BrN5O2/c1-12-19-21(23-10-14-3-8-17-18(9-14)29-11-28-17)25-20(26-27(19)13(2)24-12)15-4-6-16(22)7-5-15/h3-9H,10-11H2,1-2H3,(H,23,25,26)
InChIKeyVZKLPJAZOJMJRU-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.51
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 12052763) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
PubChem CID12052763
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCc1nc(C)n2nc(-c3ccc(Br)cc3)nc(NCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C21H18BrN5O2/c1-12-19-21(23-10-14-3-8-17-18(9-14)29-11-28-17)25-20(26-27(19)13(2)24-12)15-4-6-16(22)7-5-15/h3-9H,10-11H2,1-2H3,(H,23,25,26)
InChIKeyVZKLPJAZOJMJRU-UHFFFAOYSA-N
XLogP4.51
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 22575586
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromopyrimidine-2,4-diamine
CID 80824506
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-amine
CID 91965182
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 53054180
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-methylphenyl)pyrimidine-2,4-diamine
CID 176893657
4-N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-N-methylpyrimidine-2,4-diamine
CID 80824431
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56908166
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750
N-[3-(1,3-benzodioxol-5-ylmethylamino)quinoxalin-2-yl]-4-bromobenzenesulfonamide
CID 4083209
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012207

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine (CID 12052763) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine is Cc1nc(C)n2nc(-c3ccc(Br)cc3)nc(NCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine?
The InChIKey is VZKLPJAZOJMJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-12-19-21(23-10-14-3-8-17-18(9-14)29-11-28-17)25-20(26-27(19)13(2)24-12)15-4-6-16(22)7-5-15/h3-9H,10-11H2,1-2H3,(H,23,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 452.31 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromophenyl)-5,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 12052763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).