2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile

C6H7N5S — CID 16795548

IUPAC2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(N)c1C#N
InChIInChI=1S/C6H7N5S/c1-12-5-3(2-7)4(8)10-6(9)11-5/h1H3,(H4,8,9,10,11)
InChIKeySJRJFNYYCWKDNG-UHFFFAOYSA-N
MW181.22 g/mol
LogP0.23
Rot. Bonds1

About 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile

2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 16795548) has the molecular formula C6H7N5S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID16795548
Molecular FormulaC6H7N5S
Molecular Weight181.22 g/mol
Exact Mass181.04
IUPAC Name2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(N)c1C#N
InChIInChI=1S/C6H7N5S/c1-12-5-3(2-7)4(8)10-6(9)11-5/h1H3,(H4,8,9,10,11)
InChIKeySJRJFNYYCWKDNG-UHFFFAOYSA-N
XLogP0.23
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile (CID 16795548) is 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is SJRJFNYYCWKDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5S/c1-12-5-3(2-7)4(8)10-6(9)11-5/h1H3,(H4,8,9,10,11).
What are the key properties of 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile?
2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 181.22 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 16795548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).