2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine

C21H26N6OS — CID 17415919

IUPAC2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CN(Cc2cccs2)CC2CCCO2)n1
InChIInChI=1S/C21H26N6OS/c1-15-6-2-3-9-18(15)23-21-25-19(24-20(22)26-21)14-27(12-16-7-4-10-28-16)13-17-8-5-11-29-17/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3,(H3,22,23,24,25,26)
InChIKeyUVHIXYKMCVRMSX-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.75
Rot. Bonds8

About 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine

2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 17415919) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID17415919
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CN(Cc2cccs2)CC2CCCO2)n1
InChIInChI=1S/C21H26N6OS/c1-15-6-2-3-9-18(15)23-21-25-19(24-20(22)26-21)14-27(12-16-7-4-10-28-16)13-17-8-5-11-29-17/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3,(H3,22,23,24,25,26)
InChIKeyUVHIXYKMCVRMSX-UHFFFAOYSA-N
XLogP3.75
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine (CID 17415919) is 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CN(Cc2cccs2)CC2CCCO2)n1.
What is the InChIKey of 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is UVHIXYKMCVRMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15-6-2-3-9-18(15)23-21-25-19(24-20(22)26-21)14-27(12-16-7-4-10-28-16)13-17-8-5-11-29-17/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 410.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methylphenyl)-6-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 17415919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).