3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline

C17H15Cl2FN4S — CID 176827224

IUPAC3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
SMILESCC(C)(C)c1nc(-c2cc(Cl)cc(N)c2F)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C17H15Cl2FN4S/c1-17(2,3)15-24-13(9-6-8(18)7-10(21)12(9)20)14(25-15)11-4-5-22-16(19)23-11/h4-7H,21H2,1-3H3
InChIKeyIVOBYOYKQQATJP-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.59
Rot. Bonds2

About 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline

3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline (PubChem CID 176827224) has the molecular formula C17H15Cl2FN4S and a molecular weight of 397.31 g/mol. Its IUPAC name is 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline.

Molecular Properties

Compound Name3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
PubChem CID176827224
Molecular FormulaC17H15Cl2FN4S
Molecular Weight397.31 g/mol
Exact Mass396.04
IUPAC Name3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
SMILESCC(C)(C)c1nc(-c2cc(Cl)cc(N)c2F)c(-c2ccnc(Cl)n2)s1
InChIInChI=1S/C17H15Cl2FN4S/c1-17(2,3)15-24-13(9-6-8(18)7-10(21)12(9)20)14(25-15)11-4-5-22-16(19)23-11/h4-7H,21H2,1-3H3
InChIKeyIVOBYOYKQQATJP-UHFFFAOYSA-N
XLogP5.59
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 86636591
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2-methylpropane-1-sulfonamide
CID 88894585
1-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 88894588
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)sulfanyl-2-fluoroaniline
CID 126676365
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923
4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 134367040
N-[3-[2-tert-butyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]propane-1-sulfonamide
CID 176827199
N-[5-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 86636578
2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
CID 159139712
2-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
CID 58236859
N-[3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chlorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
CID 88945337
5-[[4-[2-tert-butyl-4-[5-chloro-2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoic acid
CID 170154967

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline?
The IUPAC name of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline (CID 176827224) is 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline.
What is the SMILES notation for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline?
The canonical SMILES for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline is CC(C)(C)c1nc(-c2cc(Cl)cc(N)c2F)c(-c2ccnc(Cl)n2)s1.
What is the InChIKey of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline?
The InChIKey is IVOBYOYKQQATJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4S/c1-17(2,3)15-24-13(9-6-8(18)7-10(21)12(9)20)14(25-15)11-4-5-22-16(19)23-11/h4-7H,21H2,1-3H3.
What are the key properties of 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline?
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline has a molecular weight of 397.31 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline is sourced from PubChem (CID 176827224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).