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

C12H16F3N3S — CID 114566820

IUPAC4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CCCC(Sc2cc(C(F)(F)F)nc(N)n2)C1
InChIInChI=1S/C12H16F3N3S/c1-7-3-2-4-8(5-7)19-10-6-9(12(13,14)15)17-11(16)18-10/h6-8H,2-5H2,1H3,(H2,16,17,18)
InChIKeyNWXQIIYYRLOEBY-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.75
Rot. Bonds2

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

4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566820) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566820
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1CCCC(Sc2cc(C(F)(F)F)nc(N)n2)C1
InChIInChI=1S/C12H16F3N3S/c1-7-3-2-4-8(5-7)19-10-6-9(12(13,14)15)17-11(16)18-10/h6-8H,2-5H2,1H3,(H2,16,17,18)
InChIKeyNWXQIIYYRLOEBY-UHFFFAOYSA-N
XLogP3.75
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566820) is 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine is CC1CCCC(Sc2cc(C(F)(F)F)nc(N)n2)C1.
What is the InChIKey of 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NWXQIIYYRLOEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-7-3-2-4-8(5-7)19-10-6-9(12(13,14)15)17-11(16)18-10/h6-8H,2-5H2,1H3,(H2,16,17,18).
What are the key properties of 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 291.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylcyclohexyl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).