4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine

C13H16N4S — CID 53214462

IUPAC4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C13H16N4S/c1-8-4-5-10(6-9(8)2)15-12-7-11(14)16-13(17-12)18-3/h4-7H,1-3H3,(H3,14,15,16,17)
InChIKeyYFVRHKNUSIXVAY-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.14
Rot. Bonds3

About 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine

4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 53214462) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID53214462
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C13H16N4S/c1-8-4-5-10(6-9(8)2)15-12-7-11(14)16-13(17-12)18-3/h4-7H,1-3H3,(H3,14,15,16,17)
InChIKeyYFVRHKNUSIXVAY-UHFFFAOYSA-N
XLogP3.14
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine (CID 53214462) is 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine is CSc1nc(N)cc(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is YFVRHKNUSIXVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-8-4-5-10(6-9(8)2)15-12-7-11(14)16-13(17-12)18-3/h4-7H,1-3H3,(H3,14,15,16,17).
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 260.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 53214462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).