6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C17H20N6OS — CID 2576482

IUPAC6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSCc2c(C)noc2C)n1
InChIInChI=1S/C17H20N6OS/c1-10-6-4-5-7-14(10)19-17-21-15(20-16(18)22-17)9-25-8-13-11(2)23-24-12(13)3/h4-7H,8-9H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyBAKQXYSRBIUBII-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.54
Rot. Bonds6

About 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2576482) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2576482
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSCc2c(C)noc2C)n1
InChIInChI=1S/C17H20N6OS/c1-10-6-4-5-7-14(10)19-17-21-15(20-16(18)22-17)9-25-8-13-11(2)23-24-12(13)3/h4-7H,8-9H2,1-3H3,(H3,18,19,20,21,22)
InChIKeyBAKQXYSRBIUBII-UHFFFAOYSA-N
XLogP3.54
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 2576482) is 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSCc2c(C)noc2C)n1.
What is the InChIKey of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BAKQXYSRBIUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-10-6-4-5-7-14(10)19-17-21-15(20-16(18)22-17)9-25-8-13-11(2)23-24-12(13)3/h4-7H,8-9H2,1-3H3,(H3,18,19,20,21,22).
What are the key properties of 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 356.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2576482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).