tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C29H35BrFN5O4S — CID 164620121

IUPACtert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C29H35BrFN5O4S/c1-5-39-26(37)22-21(15-35-11-8-29(9-12-35)16-36(17-29)27(38)40-28(2,3)4)33-24(25-32-10-13-41-25)34-23(22)19-7-6-18(31)14-20(19)30/h6-7,10,13-14,23H,5,8-9,11-12,15-17H2,1-4H3,(H,33,34)
InChIKeyNDGGBHXDYYUIIY-UHFFFAOYSA-N
MW648.60 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 164620121) has the molecular formula C29H35BrFN5O4S and a molecular weight of 648.60 g/mol. Its IUPAC name is tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID164620121
Molecular FormulaC29H35BrFN5O4S
Molecular Weight648.60 g/mol
Exact Mass647.16
IUPAC Nametert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C29H35BrFN5O4S/c1-5-39-26(37)22-21(15-35-11-8-29(9-12-35)16-36(17-29)27(38)40-28(2,3)4)33-24(25-32-10-13-41-25)34-23(22)19-7-6-18(31)14-20(19)30/h6-7,10,13-14,23H,5,8-9,11-12,15-17H2,1-4H3,(H,33,34)
InChIKeyNDGGBHXDYYUIIY-UHFFFAOYSA-N
XLogP5.29
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 164623639
2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
CID 164838943
3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
CID 164838933
ethyl 4-(2-bromo-4-fluorophenyl)-6-(bromomethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 59495567
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol;prop-2-enal
CID 142350408
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 176903702
ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350631
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(3,5-difluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167563299
ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 134533986
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118102659
4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-1,4-thiazinane-3-carboxylic acid
CID 118102931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 164620121) is tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCOC(=O)C1=C(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is NDGGBHXDYYUIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFN5O4S/c1-5-39-26(37)22-21(15-35-11-8-29(9-12-35)16-36(17-29)27(38)40-28(2,3)4)33-24(25-32-10-13-41-25)34-23(22)19-7-6-18(31)14-20(19)30/h6-7,10,13-14,23H,5,8-9,11-12,15-17H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 648.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 164620121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).