6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C6H12N5O3PS — CID 102602023

IUPAC6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCOP(=O)(OC)SCc1nc(N)nc(N)n1
InChIInChI=1S/C6H12N5O3PS/c1-13-15(12,14-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)
InChIKeyKLHWCPNINYCJBQ-UHFFFAOYSA-N
MW265.23 g/mol
LogP0.67
Rot. Bonds5

About 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 102602023) has the molecular formula C6H12N5O3PS and a molecular weight of 265.23 g/mol. Its IUPAC name is 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID102602023
Molecular FormulaC6H12N5O3PS
Molecular Weight265.23 g/mol
Exact Mass265.04
IUPAC Name6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCOP(=O)(OC)SCc1nc(N)nc(N)n1
InChIInChI=1S/C6H12N5O3PS/c1-13-15(12,14-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)
InChIKeyKLHWCPNINYCJBQ-UHFFFAOYSA-N
XLogP0.67
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 102602023) is 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is COP(=O)(OC)SCc1nc(N)nc(N)n1.
What is the InChIKey of 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is KLHWCPNINYCJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N5O3PS/c1-13-15(12,14-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11).
What are the key properties of 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 265.23 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxyphosphorylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 102602023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).