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

C22H27N5O — CID 112953938

IUPAC3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(CC)c1Nc1nncc(NCCc2ccccc2OC)n1
InChIInChI=1S/C22H27N5O/c1-4-16-10-8-11-17(5-2)21(16)26-22-25-20(15-24-27-22)23-14-13-18-9-6-7-12-19(18)28-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,23,25,26,27)
InChIKeyPLLIKKRNVQOWGP-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.40
Rot. Bonds9

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

3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953938) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953938
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCc1cccc(CC)c1Nc1nncc(NCCc2ccccc2OC)n1
InChIInChI=1S/C22H27N5O/c1-4-16-10-8-11-17(5-2)21(16)26-22-25-20(15-24-27-22)23-14-13-18-9-6-7-12-19(18)28-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,23,25,26,27)
InChIKeyPLLIKKRNVQOWGP-UHFFFAOYSA-N
XLogP4.40
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(2,6-diethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954379
3-N-(2,6-diethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952852
5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953977
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943696
3-N-(2-ethyl-6-methylphenyl)-5-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954156
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943386
3-N-(2-ethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954372
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
5-N-(2-ethyl-6-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964508
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938733

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953938) is 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCc1cccc(CC)c1Nc1nncc(NCCc2ccccc2OC)n1.
What is the InChIKey of 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is PLLIKKRNVQOWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-16-10-8-11-17(5-2)21(16)26-22-25-20(15-24-27-22)23-14-13-18-9-6-7-12-19(18)28-3/h6-12,15H,4-5,13-14H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 377.49 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).