N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine

C13H15N3O3S2 — CID 80875303

IUPACN-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(S(C)(=O)=O)cc2)nc(SC)n1
InChIInChI=1S/C13H15N3O3S2/c1-14-11-8-12(16-13(15-11)20-2)19-9-4-6-10(7-5-9)21(3,17)18/h4-8H,1-3H3,(H,14,15,16)
InChIKeyFRKSGEVJCPYKST-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.44
Rot. Bonds5

About N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine

N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine (PubChem CID 80875303) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
PubChem CID80875303
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(S(C)(=O)=O)cc2)nc(SC)n1
InChIInChI=1S/C13H15N3O3S2/c1-14-11-8-12(16-13(15-11)20-2)19-9-4-6-10(7-5-9)21(3,17)18/h4-8H,1-3H3,(H,14,15,16)
InChIKeyFRKSGEVJCPYKST-UHFFFAOYSA-N
XLogP2.44
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
The IUPAC name of N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine (CID 80875303) is N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine is CNc1cc(Oc2ccc(S(C)(=O)=O)cc2)nc(SC)n1.
What is the InChIKey of N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
The InChIKey is FRKSGEVJCPYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-14-11-8-12(16-13(15-11)20-2)19-9-4-6-10(7-5-9)21(3,17)18/h4-8H,1-3H3,(H,14,15,16).
What are the key properties of N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine has a molecular weight of 325.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-methylsulfanyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 80875303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).