4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole

C12H13ClFN3S — CID 79817244

IUPAC4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(Cc2nc(Cl)ncc2F)n1
InChIInChI=1S/C12H13ClFN3S/c1-12(2,3)9-6-18-10(17-9)4-8-7(14)5-15-11(13)16-8/h5-6H,4H2,1-3H3
InChIKeyFLBBFMHEJNCVAG-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.61
Rot. Bonds2

About 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole

4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole (PubChem CID 79817244) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole
PubChem CID79817244
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC Name4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole
SMILESCC(C)(C)c1csc(Cc2nc(Cl)ncc2F)n1
InChIInChI=1S/C12H13ClFN3S/c1-12(2,3)9-6-18-10(17-9)4-8-7(14)5-15-11(13)16-8/h5-6H,4H2,1-3H3
InChIKeyFLBBFMHEJNCVAG-UHFFFAOYSA-N
XLogP3.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole (CID 79817244) is 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole is CC(C)(C)c1csc(Cc2nc(Cl)ncc2F)n1.
What is the InChIKey of 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole?
The InChIKey is FLBBFMHEJNCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-12(2,3)9-6-18-10(17-9)4-8-7(14)5-15-11(13)16-8/h5-6H,4H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole?
4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole has a molecular weight of 285.78 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 79817244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).