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

C21H24N6O2 — CID 112951133

IUPAC5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2cnnc(Nc3ccccc3N3CCOCC3)n2)cc1
InChIInChI=1S/C21H24N6O2/c1-28-17-8-6-16(7-9-17)14-22-20-15-23-26-21(25-20)24-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,15H,10-14H2,1H3,(H2,22,24,25,26)
InChIKeyBQQMSSVKDBPNOZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.07
Rot. Bonds7

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

5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951133) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951133
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2cnnc(Nc3ccccc3N3CCOCC3)n2)cc1
InChIInChI=1S/C21H24N6O2/c1-28-17-8-6-16(7-9-17)14-22-20-15-23-26-21(25-20)24-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,15H,10-14H2,1H3,(H2,22,24,25,26)
InChIKeyBQQMSSVKDBPNOZ-UHFFFAOYSA-N
XLogP3.07
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2-morpholin-4-ylphenyl)-5-N-prop-2-enyl-1,2,4-triazine-3,5-diamine
CID 112939635
5-N-(4-ethoxyphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967586
5-N-(4-methylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962217
5-N-(2-fluorophenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965414
5-N-(2,3-dimethylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963863
3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966351
3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
5-N-(3,4-difluorophenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112969000
3-N-(3-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962114
3-N-(1,3-benzodioxol-5-yl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951139
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112951133) is 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2cnnc(Nc3ccccc3N3CCOCC3)n2)cc1.
What is the InChIKey of 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BQQMSSVKDBPNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-28-17-8-6-16(7-9-17)14-22-20-15-23-26-21(25-20)24-18-4-2-3-5-19(18)27-10-12-29-13-11-27/h2-9,15H,10-14H2,1H3,(H2,22,24,25,26).
What are the key properties of 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 392.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-methoxyphenyl)methyl]-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).