5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine

C20H23N5O3 — CID 112956355

IUPAC5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(C)cc1Nc1nncc(NCc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C20H23N5O3/c1-13-5-7-16(26-2)15(9-13)23-20-24-19(12-22-25-20)21-11-14-6-8-17(27-3)18(10-14)28-4/h5-10,12H,11H2,1-4H3,(H2,21,23,24,25)
InChIKeyXPTYBVRRIKFWEH-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.56
Rot. Bonds8

About 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine

5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112956355) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112956355
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(C)cc1Nc1nncc(NCc2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C20H23N5O3/c1-13-5-7-16(26-2)15(9-13)23-20-24-19(12-22-25-20)21-11-14-6-8-17(27-3)18(10-14)28-4/h5-10,12H,11H2,1-4H3,(H2,21,23,24,25)
InChIKeyXPTYBVRRIKFWEH-UHFFFAOYSA-N
XLogP3.56
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2-methoxy-5-methylphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948307
3-N-(2,4-difluorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956373
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956329
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948357
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938348
5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112948682
3-N-(3-chlorophenyl)-5-N-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112956342
5-N-(3,5-dichlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967758
5-N-(3,4-dimethylphenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963331
5-N-(4-chlorophenyl)-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966011

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine (CID 112956355) is 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(C)cc1Nc1nncc(NCc2ccc(OC)c(OC)c2)n1.
What is the InChIKey of 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XPTYBVRRIKFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-5-7-16(26-2)15(9-13)23-20-24-19(12-22-25-20)21-11-14-6-8-17(27-3)18(10-14)28-4/h5-10,12H,11H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 381.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).