6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C31H35N11O2 — CID 42943005

IUPAC6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(CN(Cc2nc(N)nc(Nc3ccccc3C)n2)Cc2nc(N)nc(Nc3ccccc3C)n2)cc1OC
InChIInChI=1S/C31H35N11O2/c1-19-9-5-7-11-22(19)34-30-38-26(36-28(32)40-30)17-42(16-21-13-14-24(43-3)25(15-21)44-4)18-27-37-29(33)41-31(39-27)35-23-12-8-6-10-20(23)2/h5-15H,16-18H2,1-4H3,(H3,32,34,36,38,40)(H3,33,35,37,39,41)
InChIKeyVUUXGTLJOOTSBX-UHFFFAOYSA-N
MW593.70 g/mol
LogP4.54
Rot. Bonds12

About 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 42943005) has the molecular formula C31H35N11O2 and a molecular weight of 593.70 g/mol. Its IUPAC name is 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID42943005
Molecular FormulaC31H35N11O2
Molecular Weight593.70 g/mol
Exact Mass593.30
IUPAC Name6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(CN(Cc2nc(N)nc(Nc3ccccc3C)n2)Cc2nc(N)nc(Nc3ccccc3C)n2)cc1OC
InChIInChI=1S/C31H35N11O2/c1-19-9-5-7-11-22(19)34-30-38-26(36-28(32)40-30)17-42(16-21-13-14-24(43-3)25(15-21)44-4)18-27-37-29(33)41-31(39-27)35-23-12-8-6-10-20(23)2/h5-15H,16-18H2,1-4H3,(H3,32,34,36,38,40)(H3,33,35,37,39,41)
InChIKeyVUUXGTLJOOTSBX-UHFFFAOYSA-N
XLogP4.54
TPSA175.14 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 42943005) is 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(CN(Cc2nc(N)nc(Nc3ccccc3C)n2)Cc2nc(N)nc(Nc3ccccc3C)n2)cc1OC.
What is the InChIKey of 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VUUXGTLJOOTSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N11O2/c1-19-9-5-7-11-22(19)34-30-38-26(36-28(32)40-30)17-42(16-21-13-14-24(43-3)25(15-21)44-4)18-27-37-29(33)41-31(39-27)35-23-12-8-6-10-20(23)2/h5-15H,16-18H2,1-4H3,(H3,32,34,36,38,40)(H3,33,35,37,39,41).
What are the key properties of 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 593.70 g/mol, XLogP of 4.54, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 42943005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).