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

C30H37BrFN5O4S — CID 164623639

IUPACtert-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
SMILESCCOC(=O)C1=C(CN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C30H37BrFN5O4S/c1-5-40-27(38)23-22(17-36-12-8-30(9-13-36)10-14-37(18-30)28(39)41-29(2,3)4)34-25(26-33-11-15-42-26)35-24(23)20-7-6-19(32)16-21(20)31/h6-7,11,15-16,24H,5,8-10,12-14,17-18H2,1-4H3,(H,34,35)
InChIKeyAAUHBURMPQSHJB-UHFFFAOYSA-N
MW662.63 g/mol
LogP5.68
Rot. Bonds6

About 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

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 (PubChem CID 164623639) has the molecular formula C30H37BrFN5O4S and a molecular weight of 662.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID164623639
Molecular FormulaC30H37BrFN5O4S
Molecular Weight662.63 g/mol
Exact Mass661.17
IUPAC Nametert-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
SMILESCCOC(=O)C1=C(CN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIInChI=1S/C30H37BrFN5O4S/c1-5-40-27(38)23-22(17-36-12-8-30(9-13-36)10-14-37(18-30)28(39)41-29(2,3)4)34-25(26-33-11-15-42-26)35-24(23)20-7-6-19(32)16-21(20)31/h6-7,11,15-16,24H,5,8-10,12-14,17-18H2,1-4H3,(H,34,35)
InChIKeyAAUHBURMPQSHJB-UHFFFAOYSA-N
XLogP5.68
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCC3(CC2)CCN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br.
What is the InChIKey of 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?
The InChIKey is AAUHBURMPQSHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrFN5O4S/c1-5-40-27(38)23-22(17-36-12-8-30(9-13-36)10-14-37(18-30)28(39)41-29(2,3)4)34-25(26-33-11-15-42-26)35-24(23)20-7-6-19(32)16-21(20)31/h6-7,11,15-16,24H,5,8-10,12-14,17-18H2,1-4H3,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 662.63 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164623639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).