2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

C14H15N3O2S2 — CID 23294049

IUPAC2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2cc(C)cc3c2OCO3)n1
InChIInChI=1S/C14H15N3O2S2/c1-8-3-9(13-10(4-8)18-7-19-13)6-21-14-16-11(15)5-12(17-14)20-2/h3-5H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyBLPGXYPALBJMTR-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.11
Rot. Bonds4

About 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23294049) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID23294049
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2cc(C)cc3c2OCO3)n1
InChIInChI=1S/C14H15N3O2S2/c1-8-3-9(13-10(4-8)18-7-19-13)6-21-14-16-11(15)5-12(17-14)20-2/h3-5H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyBLPGXYPALBJMTR-UHFFFAOYSA-N
XLogP3.11
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (CID 23294049) is 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SCc2cc(C)cc3c2OCO3)n1.
What is the InChIKey of 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is BLPGXYPALBJMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-8-3-9(13-10(4-8)18-7-19-13)6-21-14-16-11(15)5-12(17-14)20-2/h3-5H,6-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 321.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23294049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).