5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

C22H27N5O — CID 112954161

IUPAC5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2cnnc(Nc3c(C)cccc3C(C)C)n2)c1
InChIInChI=1S/C22H27N5O/c1-15(2)19-10-5-7-16(3)21(19)26-22-25-20(14-24-27-22)23-12-11-17-8-6-9-18(13-17)28-4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,25,26,27)
InChIKeyWHIVLYBDPUYOLK-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.71
Rot. Bonds8

About 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine

5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112954161) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112954161
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cccc(CCNc2cnnc(Nc3c(C)cccc3C(C)C)n2)c1
InChIInChI=1S/C22H27N5O/c1-15(2)19-10-5-7-16(3)21(19)26-22-25-20(14-24-27-22)23-12-11-17-8-6-9-18(13-17)28-4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,25,26,27)
InChIKeyWHIVLYBDPUYOLK-UHFFFAOYSA-N
XLogP4.71
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine 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

3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112954271
3-N-(2-ethyl-6-methylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954156
3-N-(2,3-dimethylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954152
3-N-(4-tert-butylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954163
3-N-[2-(3-methoxyphenyl)ethyl]-5-N-(3-methylbutyl)-1,2,4-triazine-3,5-diamine
CID 112954242
5-N-(4-methoxyphenyl)-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965132
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
3-N-(3-fluorophenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954201
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954190
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112954189
ethyl 4-[[5-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112954205

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112954161) is 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is COc1cccc(CCNc2cnnc(Nc3c(C)cccc3C(C)C)n2)c1.
What is the InChIKey of 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WHIVLYBDPUYOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15(2)19-10-5-7-16(3)21(19)26-22-25-20(14-24-27-22)23-12-11-17-8-6-9-18(13-17)28-4/h5-10,13-15H,11-12H2,1-4H3,(H2,23,25,26,27).
What are the key properties of 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 377.49 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3-methoxyphenyl)ethyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).