tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate

C22H21FN6O2S — CID 146253291

IUPACtert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncc(-c2cc(F)c(-c3nc4ccc(N)cc4s3)cn2)cn1
InChIInChI=1S/C22H21FN6O2S/c1-22(2,3)31-21(30)29(4)20-26-9-12(10-27-20)17-8-15(23)14(11-25-17)19-28-16-6-5-13(24)7-18(16)32-19/h5-11H,24H2,1-4H3
InChIKeyAURRCKHOHWIAEG-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate

tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate (PubChem CID 146253291) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate
PubChem CID146253291
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Nametert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ncc(-c2cc(F)c(-c3nc4ccc(N)cc4s3)cn2)cn1
InChIInChI=1S/C22H21FN6O2S/c1-22(2,3)31-21(30)29(4)20-26-9-12(10-27-20)17-8-15(23)14(11-25-17)19-28-16-6-5-13(24)7-18(16)32-19/h5-11H,24H2,1-4H3
InChIKeyAURRCKHOHWIAEG-UHFFFAOYSA-N
XLogP4.91
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate (CID 146253291) is tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ncc(-c2cc(F)c(-c3nc4ccc(N)cc4s3)cn2)cn1.
What is the InChIKey of tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate?
The InChIKey is AURRCKHOHWIAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-22(2,3)31-21(30)29(4)20-26-9-12(10-27-20)17-8-15(23)14(11-25-17)19-28-16-6-5-13(24)7-18(16)32-19/h5-11H,24H2,1-4H3.
What are the key properties of tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 452.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 146253291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).