4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine

C13H12N4S — CID 80891402

IUPAC4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2cc3ccccc3[nH]2)n1
InChIInChI=1S/C13H12N4S/c1-14-13-15-7-6-11(17-13)18-12-8-9-4-2-3-5-10(9)16-12/h2-8,16H,1H3,(H,14,15,17)
InChIKeyUMAYNMAZCCATHV-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.15
Rot. Bonds3

About 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine

4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine (PubChem CID 80891402) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
PubChem CID80891402
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2cc3ccccc3[nH]2)n1
InChIInChI=1S/C13H12N4S/c1-14-13-15-7-6-11(17-13)18-12-8-9-4-2-3-5-10(9)16-12/h2-8,16H,1H3,(H,14,15,17)
InChIKeyUMAYNMAZCCATHV-UHFFFAOYSA-N
XLogP3.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine (CID 80891402) is 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine is CNc1nccc(Sc2cc3ccccc3[nH]2)n1.
What is the InChIKey of 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The InChIKey is UMAYNMAZCCATHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-14-13-15-7-6-11(17-13)18-12-8-9-4-2-3-5-10(9)16-12/h2-8,16H,1H3,(H,14,15,17).
What are the key properties of 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine has a molecular weight of 256.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-ylsulfanyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80891402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).