5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

C20H22ClN5O2 — CID 112954103

IUPAC5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CCNc1nncc(Nc2cc(C)c(Cl)cc2OC)n1
InChIInChI=1S/C20H22ClN5O2/c1-13-10-16(18(28-3)11-15(13)21)24-19-12-23-26-20(25-19)22-9-8-14-6-4-5-7-17(14)27-2/h4-7,10-12H,8-9H2,1-3H3,(H2,22,24,25,26)
InChIKeyLJNRBXSZJHDFIM-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.25
Rot. Bonds8

About 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine

5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112954103) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112954103
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccccc1CCNc1nncc(Nc2cc(C)c(Cl)cc2OC)n1
InChIInChI=1S/C20H22ClN5O2/c1-13-10-16(18(28-3)11-15(13)21)24-19-12-23-26-20(25-19)22-9-8-14-6-4-5-7-17(14)27-2/h4-7,10-12H,8-9H2,1-3H3,(H2,22,24,25,26)
InChIKeyLJNRBXSZJHDFIM-UHFFFAOYSA-N
XLogP4.25
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950450
5-N-(2,4-dimethylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954036
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967183
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967843
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963288
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950962
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938733
5-N-(2,4-dimethoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950973
4-N-(2-chlorophenyl)-2-N-[2-(2-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921067

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112954103) is 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is COc1ccccc1CCNc1nncc(Nc2cc(C)c(Cl)cc2OC)n1.
What is the InChIKey of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is LJNRBXSZJHDFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-13-10-16(18(28-3)11-15(13)21)24-19-12-23-26-20(25-19)22-9-8-14-6-4-5-7-17(14)27-2/h4-7,10-12H,8-9H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 399.88 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chloro-2-methoxy-5-methylphenyl)-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).