6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

C12H10F3N3OS — CID 106775009

IUPAC6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1cccc(Sc2cc(N)nc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H10F3N3OS/c1-19-7-3-2-4-8(5-7)20-10-6-9(16)17-11(18-10)12(13,14)15/h2-6H,1H3,(H2,16,17,18)
InChIKeyDUPWZRGOUHGJRE-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.24
Rot. Bonds3

About 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine

6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775009) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775009
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCOc1cccc(Sc2cc(N)nc(C(F)(F)F)n2)c1
InChIInChI=1S/C12H10F3N3OS/c1-19-7-3-2-4-8(5-7)20-10-6-9(16)17-11(18-10)12(13,14)15/h2-6H,1H3,(H2,16,17,18)
InChIKeyDUPWZRGOUHGJRE-UHFFFAOYSA-N
XLogP3.24
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775009) is 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is COc1cccc(Sc2cc(N)nc(C(F)(F)F)n2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is DUPWZRGOUHGJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-19-7-3-2-4-8(5-7)20-10-6-9(16)17-11(18-10)12(13,14)15/h2-6H,1H3,(H2,16,17,18).
What are the key properties of 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 301.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)sulfanyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).