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

C12H13N3O3S — CID 80875896

IUPACN-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(S(C)(=O)=O)cc2)ncn1
InChIInChI=1S/C12H13N3O3S/c1-13-11-7-12(15-8-14-11)18-9-3-5-10(6-4-9)19(2,16)17/h3-8H,1-2H3,(H,13,14,15)
InChIKeyIYVHCOGPDVUXFY-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.71
Rot. Bonds4

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

N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine (PubChem CID 80875896) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
PubChem CID80875896
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(S(C)(=O)=O)cc2)ncn1
InChIInChI=1S/C12H13N3O3S/c1-13-11-7-12(15-8-14-11)18-9-3-5-10(6-4-9)19(2,16)17/h3-8H,1-2H3,(H,13,14,15)
InChIKeyIYVHCOGPDVUXFY-UHFFFAOYSA-N
XLogP1.71
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
The IUPAC name of N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine (CID 80875896) is N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine is CNc1cc(Oc2ccc(S(C)(=O)=O)cc2)ncn1.
What is the InChIKey of N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
The InChIKey is IYVHCOGPDVUXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-13-11-7-12(15-8-14-11)18-9-3-5-10(6-4-9)19(2,16)17/h3-8H,1-2H3,(H,13,14,15).
What are the key properties of N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine?
N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine has a molecular weight of 279.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine is sourced from PubChem (CID 80875896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).