tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate

C20H20ClFN4O2S — CID 123863506

IUPACtert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate
SMILESCC(c1ccc(F)cc1)N(C(=O)OC(C)(C)C)c1nc(Cl)cc(-c2nccs2)n1
InChIInChI=1S/C20H20ClFN4O2S/c1-12(13-5-7-14(22)8-6-13)26(19(27)28-20(2,3)4)18-24-15(11-16(21)25-18)17-23-9-10-29-17/h5-12H,1-4H3
InChIKeyGYTHCCKWBIOSNG-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.90
Rot. Bonds4

About tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate (PubChem CID 123863506) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate
PubChem CID123863506
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Nametert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate
SMILESCC(c1ccc(F)cc1)N(C(=O)OC(C)(C)C)c1nc(Cl)cc(-c2nccs2)n1
InChIInChI=1S/C20H20ClFN4O2S/c1-12(13-5-7-14(22)8-6-13)26(19(27)28-20(2,3)4)18-24-15(11-16(21)25-18)17-23-9-10-29-17/h5-12H,1-4H3
InChIKeyGYTHCCKWBIOSNG-UHFFFAOYSA-N
XLogP5.90
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[1-(4-fluorophenyl)ethyl]carbamate
CID 76675820
tert-butyl 4-fluoro-2-(1,3-thiazol-2-yl)benzoate
CID 171617949
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
6-fluoro-2-(1,3-thiazol-2-yl)quinoline-4-carboxylic acid
CID 64988325
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
[4-[2,6-bis(trideuteriomethyl)phenyl]-6-chloropyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155169753
tert-butyl N-(4-fluorophenyl)-N-(1-oxopropan-2-yl)carbamate
CID 87606141
5-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methylpyrazine-2-carboxamide
CID 103817080
7-fluoro-2-(1,3-thiazol-2-yl)quinoline-4-carboxylic acid
CID 64988226
tert-butyl N-[1-(2,5-difluorophenyl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]carbamate
CID 146468890
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate (CID 123863506) is tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate is CC(c1ccc(F)cc1)N(C(=O)OC(C)(C)C)c1nc(Cl)cc(-c2nccs2)n1.
What is the InChIKey of tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is GYTHCCKWBIOSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-12(13-5-7-14(22)8-6-13)26(19(27)28-20(2,3)4)18-24-15(11-16(21)25-18)17-23-9-10-29-17/h5-12H,1-4H3.
What are the key properties of tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 434.92 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]-N-[1-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 123863506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).