tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate

C19H26N4O4S — CID 138622711

IUPACtert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)N(c2[nH]c(=S)ncc2C=O)CC1=O
InChIInChI=1S/C19H26N4O4S/c1-18(2,3)27-17(26)22-12-19(7-5-4-6-8-19)23(10-14(22)25)15-13(11-24)9-20-16(28)21-15/h9,11H,4-8,10,12H2,1-3H3,(H,20,21,28)
InChIKeyYQFUAAYWAGFGNQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 138622711) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID138622711
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Nametert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)N(c2[nH]c(=S)ncc2C=O)CC1=O
InChIInChI=1S/C19H26N4O4S/c1-18(2,3)27-17(26)22-12-19(7-5-4-6-8-19)23(10-14(22)25)15-13(11-24)9-20-16(28)21-15/h9,11H,4-8,10,12H2,1-3H3,(H,20,21,28)
InChIKeyYQFUAAYWAGFGNQ-UHFFFAOYSA-N
XLogP3.24
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138595667
tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 90445595
tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 138622728
tert-butyl 6-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
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CID 135018057
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
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CID 146082478
tert-butyl (9E)-9-(2-methoxy-2-oxoethylidene)-8-azaspiro[4.5]decane-8-carboxylate
CID 162398571
tert-butyl 6-methylidene-5-azaspiro[2.4]heptane-5-carboxylate
CID 147010560
tert-butyl 7-bromospiro[3H-pyrido[2,3-b][1,4]oxazine-2,1'-cyclopropane]-1-carboxylate
CID 167526897
tert-butyl 6-(4-fluorobenzoyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
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tert-butyl 3-oxo-6,10-dithia-2-azaspiro[4.5]decane-2-carboxylate
CID 87566286

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate (CID 138622711) is tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)N(c2[nH]c(=S)ncc2C=O)CC1=O.
What is the InChIKey of tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is YQFUAAYWAGFGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-18(2,3)27-17(26)22-12-19(7-5-4-6-8-19)23(10-14(22)25)15-13(11-24)9-20-16(28)21-15/h9,11H,4-8,10,12H2,1-3H3,(H,20,21,28).
What are the key properties of tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 138622711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).