6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C19H19N5O2S — CID 2606773

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H19N5O2S/c1-12-4-2-3-5-14(12)21-19-23-17(22-18(20)24-19)11-27-13-6-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H3,20,21,22,23,24)
InChIKeyFITLGNDMFHHIQH-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.57
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 2606773) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID2606773
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H19N5O2S/c1-12-4-2-3-5-14(12)21-19-23-17(22-18(20)24-19)11-27-13-6-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H3,20,21,22,23,24)
InChIKeyFITLGNDMFHHIQH-UHFFFAOYSA-N
XLogP3.57
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 2606773) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FITLGNDMFHHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-4-2-3-5-14(12)21-19-23-17(22-18(20)24-19)11-27-13-6-7-15-16(10-13)26-9-8-25-15/h2-7,10H,8-9,11H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 381.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2606773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).