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

C13H12F3N3OS — CID 114566730

IUPAC4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(Sc2cccc(OC)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3OS/c1-17-12-18-10(13(14,15)16)7-11(19-12)21-9-5-3-4-8(6-9)20-2/h3-7H,1-2H3,(H,17,18,19)
InChIKeyFLHYESXYUDPCFM-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.70
Rot. Bonds4

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

4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566730) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566730
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCNc1nc(Sc2cccc(OC)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3OS/c1-17-12-18-10(13(14,15)16)7-11(19-12)21-9-5-3-4-8(6-9)20-2/h3-7H,1-2H3,(H,17,18,19)
InChIKeyFLHYESXYUDPCFM-UHFFFAOYSA-N
XLogP3.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-methoxyphenyl)sulfanyl-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775008
6-(3-methoxyphenyl)sulfanyl-N-methylpyrazin-2-amine
CID 80884185
4-(3-methoxyphenyl)sulfanyl-N-methylpyridin-2-amine
CID 113368207
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566901
[4-(3-methoxyphenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 114567735
2-methoxy-4-(3-methoxyphenyl)sulfanyl-1-methylbenzene
CID 18738972
2-[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 114566668
[4-(4-fluorophenyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 114567844
6-(3-methoxyphenyl)sulfanylpyrazin-2-amine
CID 80646798
4-(2-fluoro-3-methoxyphenyl)-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563487
6-(3-methoxyphenyl)sulfanylpyrazine-2-carbonitrile
CID 86072604
2-ethyl-6-(3-methoxyphenyl)sulfanyl-N-propylpyrimidin-4-amine
CID 80939308

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566730) is 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine is CNc1nc(Sc2cccc(OC)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FLHYESXYUDPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-17-12-18-10(13(14,15)16)7-11(19-12)21-9-5-3-4-8(6-9)20-2/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 315.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfanyl-N-methyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).