3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

C18H19BrN6 — CID 112954659

IUPAC3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2nncc(N(C)CCc3ccncc3)n2)ccc1Br
InChIInChI=1S/C18H19BrN6/c1-13-11-15(3-4-16(13)19)22-18-23-17(12-21-24-18)25(2)10-7-14-5-8-20-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24)
InChIKeyQKAVOUAZYPSJIG-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.76
Rot. Bonds6

About 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine

3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954659) has the molecular formula C18H19BrN6 and a molecular weight of 399.30 g/mol. Its IUPAC name is 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954659
Molecular FormulaC18H19BrN6
Molecular Weight399.30 g/mol
Exact Mass398.09
IUPAC Name3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Nc2nncc(N(C)CCc3ccncc3)n2)ccc1Br
InChIInChI=1S/C18H19BrN6/c1-13-11-15(3-4-16(13)19)22-18-23-17(12-21-24-18)25(2)10-7-14-5-8-20-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24)
InChIKeyQKAVOUAZYPSJIG-UHFFFAOYSA-N
XLogP3.76
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(3-bromo-4-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954624
3-N-(5-chloro-2-methoxyphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954622
5-N-methyl-3-N-[(3-methylphenyl)methyl]-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112948390
2-N-(3-bromophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895678
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895691
6-N-(3,4-dimethylphenyl)-4-N,2-dimethyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 112874388
5-N-(4-bromo-3-methylphenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964291
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
3-N-methyl-5-N-(4-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954722
5-N-(4-bromo-2-methylphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954791
5-N-butyl-5-N-methyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112960034
5-N-(3,4-dimethoxyphenyl)-3-N-methyl-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954768

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112954659) is 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is Cc1cc(Nc2nncc(N(C)CCc3ccncc3)n2)ccc1Br.
What is the InChIKey of 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is QKAVOUAZYPSJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN6/c1-13-11-15(3-4-16(13)19)22-18-23-17(12-21-24-18)25(2)10-7-14-5-8-20-9-6-14/h3-6,8-9,11-12H,7,10H2,1-2H3,(H,22,23,24).
What are the key properties of 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 399.30 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-3-methylphenyl)-5-N-methyl-5-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).