2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione

C14H16FN3S — CID 106521615

IUPAC2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccncc2F)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C14H16FN3S/c1-8-11(9-5-6-16-7-10(9)15)17-13(14(2,3)4)18-12(8)19/h5-7H,1-4H3,(H,17,18,19)
InChIKeyFBDOETCTZLRPHQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.95
Rot. Bonds1

About 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione

2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106521615) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106521615
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccncc2F)[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C14H16FN3S/c1-8-11(9-5-6-16-7-10(9)15)17-13(14(2,3)4)18-12(8)19/h5-7H,1-4H3,(H,17,18,19)
InChIKeyFBDOETCTZLRPHQ-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-(2,4-difluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106517009
2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514957
2-tert-butyl-6-(2-chloro-5-fluorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106523019
2-tert-butyl-5-methyl-6-(5-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106520450
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
2-tert-butyl-6-(3,4-dimethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106516502
2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
CID 106522562
2,5-dimethyl-6-(4-methyl-3-pyridinyl)-1H-pyrimidine-4-thione
CID 106518953
2-tert-butyl-5-methyl-6-(3-methylphenyl)-1H-pyrimidine-4-thione
CID 106515339
2-tert-butyl-6-(3-ethylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106519370
2-tert-butyl-5-methyl-6-(3-methyltriazol-4-yl)-1H-pyrimidine-4-thione
CID 114223547
2-tert-butyl-6-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
CID 106516173

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione (CID 106521615) is 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione is Cc1c(-c2ccncc2F)[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is FBDOETCTZLRPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-8-11(9-5-6-16-7-10(9)15)17-13(14(2,3)4)18-12(8)19/h5-7H,1-4H3,(H,17,18,19).
What are the key properties of 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione?
2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 277.37 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3-fluoro-4-pyridinyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).