4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine

C14H13N5S — CID 80852329

IUPAC4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2cccc3ccncc23)n1
InChIInChI=1S/C14H13N5S/c1-20-14-18-12(15)7-13(19-14)17-11-4-2-3-9-5-6-16-8-10(9)11/h2-8H,1H3,(H3,15,17,18,19)
InChIKeyUVBAPGRZYBZOBX-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.07
Rot. Bonds3

About 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80852329) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80852329
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2cccc3ccncc23)n1
InChIInChI=1S/C14H13N5S/c1-20-14-18-12(15)7-13(19-14)17-11-4-2-3-9-5-6-16-8-10(9)11/h2-8H,1H3,(H3,15,17,18,19)
InChIKeyUVBAPGRZYBZOBX-UHFFFAOYSA-N
XLogP3.07
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80852329) is 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine is CSc1nc(N)cc(Nc2cccc3ccncc23)n1.
What is the InChIKey of 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is UVBAPGRZYBZOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-20-14-18-12(15)7-13(19-14)17-11-4-2-3-9-5-6-16-8-10(9)11/h2-8H,1H3,(H3,15,17,18,19).
What are the key properties of 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 283.36 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-isoquinolin-8-yl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80852329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).