4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine

C14H14ClFN2S — CID 79075810

IUPAC4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine
SMILESCC(C)(C)c1ccc(Sc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C14H14ClFN2S/c1-14(2,3)9-4-6-10(7-5-9)19-12-11(16)8-17-13(15)18-12/h4-8H,1-3H3
InChIKeyFALSOOILEMNPRK-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.72
Rot. Bonds2

About 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine

4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine (PubChem CID 79075810) has the molecular formula C14H14ClFN2S and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine
PubChem CID79075810
Molecular FormulaC14H14ClFN2S
Molecular Weight296.80 g/mol
Exact Mass296.06
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine
SMILESCC(C)(C)c1ccc(Sc2nc(Cl)ncc2F)cc1
InChIInChI=1S/C14H14ClFN2S/c1-14(2,3)9-4-6-10(7-5-9)19-12-11(16)8-17-13(15)18-12/h4-8H,1-3H3
InChIKeyFALSOOILEMNPRK-UHFFFAOYSA-N
XLogP4.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine (CID 79075810) is 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine is CC(C)(C)c1ccc(Sc2nc(Cl)ncc2F)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine?
The InChIKey is FALSOOILEMNPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2S/c1-14(2,3)9-4-6-10(7-5-9)19-12-11(16)8-17-13(15)18-12/h4-8H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine?
4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine has a molecular weight of 296.80 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-2-chloro-5-fluoropyrimidine is sourced from PubChem (CID 79075810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).