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

C19H20ClN5O2 — CID 112948357

IUPAC3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCc3cccc(C)c3)n2)c(OC)cc1Cl
InChIInChI=1S/C19H20ClN5O2/c1-12-5-4-6-13(7-12)10-21-18-11-22-25-19(24-18)23-15-9-16(26-2)14(20)8-17(15)27-3/h4-9,11H,10H2,1-3H3,(H2,21,23,24,25)
InChIKeyGTKWJMKTCGGGAF-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.21
Rot. Bonds7

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

3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948357) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948357
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCc3cccc(C)c3)n2)c(OC)cc1Cl
InChIInChI=1S/C19H20ClN5O2/c1-12-5-4-6-13(7-12)10-21-18-11-22-25-19(24-18)23-15-9-16(26-2)14(20)8-17(15)27-3/h4-9,11H,10H2,1-3H3,(H2,21,23,24,25)
InChIKeyGTKWJMKTCGGGAF-UHFFFAOYSA-N
XLogP4.21
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-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-(4-chloro-2-methoxy-5-methylphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952303
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956355
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938477
5-N-benzyl-3-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112947618
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172
4-N-benzyl-2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915613
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964223
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945582
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-ethyl-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969630
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875
2-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916463

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948357) is 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1cc(Nc2nncc(NCc3cccc(C)c3)n2)c(OC)cc1Cl.
What is the InChIKey of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is GTKWJMKTCGGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-12-5-4-6-13(7-12)10-21-18-11-22-25-19(24-18)23-15-9-16(26-2)14(20)8-17(15)27-3/h4-9,11H,10H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 385.86 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).