[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine

C13H12F3N3S — CID 62267500

IUPAC[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1ccnc(Sc2ccc(CN)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H12F3N3S/c1-8-4-5-18-12(19-8)20-10-3-2-9(7-17)11(6-10)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeyBHLOMNJLVZTDLY-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.41
Rot. Bonds3

About [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine

[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 62267500) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine
PubChem CID62267500
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine
SMILESCc1ccnc(Sc2ccc(CN)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H12F3N3S/c1-8-4-5-18-12(19-8)20-10-3-2-9(7-17)11(6-10)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeyBHLOMNJLVZTDLY-UHFFFAOYSA-N
XLogP3.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine (CID 62267500) is [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine is Cc1ccnc(Sc2ccc(CN)c(C(F)(F)F)c2)n1.
What is the InChIKey of [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is BHLOMNJLVZTDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-8-4-5-18-12(19-8)20-10-3-2-9(7-17)11(6-10)13(14,15)16/h2-6H,7,17H2,1H3.
What are the key properties of [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine?
[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 299.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 62267500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).