2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine

C14H14F3N3S — CID 133331569

IUPAC2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
SMILESCC(C)(C)c1nccc(Sc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H14F3N3S/c1-13(2,3)12-18-7-6-11(20-12)21-10-5-4-9(8-19-10)14(15,16)17/h4-8H,1-3H3
InChIKeyFNKBQVWMMRHWIL-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.34
Rot. Bonds2

About 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine

2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine (PubChem CID 133331569) has the molecular formula C14H14F3N3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
PubChem CID133331569
Molecular FormulaC14H14F3N3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
SMILESCC(C)(C)c1nccc(Sc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H14F3N3S/c1-13(2,3)12-18-7-6-11(20-12)21-10-5-4-9(8-19-10)14(15,16)17/h4-8H,1-3H3
InChIKeyFNKBQVWMMRHWIL-UHFFFAOYSA-N
XLogP4.34
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine (CID 133331569) is 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine is CC(C)(C)c1nccc(Sc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine?
The InChIKey is FNKBQVWMMRHWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3S/c1-13(2,3)12-18-7-6-11(20-12)21-10-5-4-9(8-19-10)14(15,16)17/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine?
2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine has a molecular weight of 313.35 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine is sourced from PubChem (CID 133331569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).