4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C13H14ClN5O2 — CID 106194167

IUPAC4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(Cl)nc(NCc2cccc3c2OCO3)n1
InChIInChI=1S/C13H14ClN5O2/c1-19(2)13-17-11(14)16-12(18-13)15-6-8-4-3-5-9-10(8)21-7-20-9/h3-5H,6-7H2,1-2H3,(H,15,16,17,18)
InChIKeyJOKFUDMNBOFOMN-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.93
Rot. Bonds4

About 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 106194167) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID106194167
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(Cl)nc(NCc2cccc3c2OCO3)n1
InChIInChI=1S/C13H14ClN5O2/c1-19(2)13-17-11(14)16-12(18-13)15-6-8-4-3-5-9-10(8)21-7-20-9/h3-5H,6-7H2,1-2H3,(H,15,16,17,18)
InChIKeyJOKFUDMNBOFOMN-UHFFFAOYSA-N
XLogP1.93
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 106194167) is 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is CN(C)c1nc(Cl)nc(NCc2cccc3c2OCO3)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is JOKFUDMNBOFOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-19(2)13-17-11(14)16-12(18-13)15-6-8-4-3-5-9-10(8)21-7-20-9/h3-5H,6-7H2,1-2H3,(H,15,16,17,18).
What are the key properties of 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 307.74 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-4-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 106194167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).