5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine

C12H12ClN3OS — CID 80880698

IUPAC5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Oc2ccc(SC)cc2)n1
InChIInChI=1S/C12H12ClN3OS/c1-14-12-15-7-10(13)11(16-12)17-8-3-5-9(18-2)6-4-8/h3-7H,1-2H3,(H,14,15,16)
InChIKeyNZJOYZLMAANGIW-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.69
Rot. Bonds4

About 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine

5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine (PubChem CID 80880698) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine
PubChem CID80880698
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Oc2ccc(SC)cc2)n1
InChIInChI=1S/C12H12ClN3OS/c1-14-12-15-7-10(13)11(16-12)17-8-3-5-9(18-2)6-4-8/h3-7H,1-2H3,(H,14,15,16)
InChIKeyNZJOYZLMAANGIW-UHFFFAOYSA-N
XLogP3.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-butan-2-ylphenoxy)-5-chloro-N-methylpyrimidin-2-amine
CID 107669596
5-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-N-methylpyrimidin-2-amine
CID 80881424
4-[5-chloro-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883706
4-(3-chloro-4-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 80876211
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
5-chloro-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877850
4-(5-bromo-2-chlorophenoxy)-5-chloro-N-methylpyrimidin-2-amine
CID 80879248
4-(4-aminophenoxy)-5-chloro-N-propan-2-ylpyrimidin-2-amine
CID 172765369
5-chloro-4-(4-ethoxyphenoxy)-N-propylpyrimidin-2-amine
CID 80865166
5-chloro-4-(4-methylphenoxy)-N-propylpyrimidin-2-amine
CID 80863154
5-chloro-N-ethyl-4-(4-propan-2-ylphenoxy)pyrimidin-2-amine
CID 80863200
5-chloro-N-methyl-4-(3-methylbutan-2-yloxy)pyrimidin-2-amine
CID 80883410

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine (CID 80880698) is 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine is CNc1ncc(Cl)c(Oc2ccc(SC)cc2)n1.
What is the InChIKey of 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine?
The InChIKey is NZJOYZLMAANGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-14-12-15-7-10(13)11(16-12)17-8-3-5-9(18-2)6-4-8/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine?
5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine has a molecular weight of 281.77 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-4-(4-methylsulfanylphenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80880698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).