tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate

C22H25FN6O2S — CID 122632279

IUPACtert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3cncs3)n2)CC1
InChIInChI=1S/C22H25FN6O2S/c1-22(2,3)31-21(30)29-10-8-28(9-11-29)20-26-17(18-13-24-14-32-18)12-19(27-20)25-16-6-4-15(23)5-7-16/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyMGNYCJYMVOHGPS-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 122632279) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID122632279
Molecular FormulaC22H25FN6O2S
Molecular Weight456.55 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3cncs3)n2)CC1
InChIInChI=1S/C22H25FN6O2S/c1-22(2,3)31-21(30)29-10-8-28(9-11-29)20-26-17(18-13-24-14-32-18)12-19(27-20)25-16-6-4-15(23)5-7-16/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,27)
InChIKeyMGNYCJYMVOHGPS-UHFFFAOYSA-N
XLogP4.54
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 122624151
tert-butyl 4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]piperazine-1-carboxylate
CID 150451383
4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 122624201
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 170992071
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168964916
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
tert-butyl 2-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]pyrrole-1-carboxylate
CID 121272392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate (CID 122632279) is tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3cncs3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is MGNYCJYMVOHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-22(2,3)31-21(30)29-10-8-28(9-11-29)20-26-17(18-13-24-14-32-18)12-19(27-20)25-16-6-4-15(23)5-7-16/h4-7,12-14H,8-11H2,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluoroanilino)-6-(1,3-thiazol-5-yl)pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122632279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).