6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine

C14H16N4S — CID 80822675

IUPAC6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1cc(N2Cc3ccccc3C2)nc(SC)n1
InChIInChI=1S/C14H16N4S/c1-15-12-7-13(17-14(16-12)19-2)18-8-10-5-3-4-6-11(10)9-18/h3-7H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyBIJDBAWFYNWHBP-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.76
Rot. Bonds3

About 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine

6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80822675) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID80822675
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
SMILESCNc1cc(N2Cc3ccccc3C2)nc(SC)n1
InChIInChI=1S/C14H16N4S/c1-15-12-7-13(17-14(16-12)19-2)18-8-10-5-3-4-6-11(10)9-18/h3-7H,8-9H2,1-2H3,(H,15,16,17)
InChIKeyBIJDBAWFYNWHBP-UHFFFAOYSA-N
XLogP2.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine (CID 80822675) is 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine is CNc1cc(N2Cc3ccccc3C2)nc(SC)n1.
What is the InChIKey of 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is BIJDBAWFYNWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-15-12-7-13(17-14(16-12)19-2)18-8-10-5-3-4-6-11(10)9-18/h3-7H,8-9H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine?
6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 272.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydroisoindol-2-yl)-N-methyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80822675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).