2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine

C13H13N5S — CID 61372787

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
SMILESCc1cc(C)nc(Sc2nc3ccc(N)cc3[nH]2)n1
InChIInChI=1S/C13H13N5S/c1-7-5-8(2)16-12(15-7)19-13-17-10-4-3-9(14)6-11(10)18-13/h3-6H,14H2,1-2H3,(H,17,18)
InChIKeyLTEGOWGCGLHORQ-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.70
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine (PubChem CID 61372787) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
PubChem CID61372787
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
SMILESCc1cc(C)nc(Sc2nc3ccc(N)cc3[nH]2)n1
InChIInChI=1S/C13H13N5S/c1-7-5-8(2)16-12(15-7)19-13-17-10-4-3-9(14)6-11(10)18-13/h3-6H,14H2,1-2H3,(H,17,18)
InChIKeyLTEGOWGCGLHORQ-UHFFFAOYSA-N
XLogP2.70
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine (CID 61372787) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine is Cc1cc(C)nc(Sc2nc3ccc(N)cc3[nH]2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine?
The InChIKey is LTEGOWGCGLHORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-7-5-8(2)16-12(15-7)19-13-17-10-4-3-9(14)6-11(10)18-13/h3-6H,14H2,1-2H3,(H,17,18).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine has a molecular weight of 271.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 61372787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).