[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate

C24H41N4O3Si+ — CID 101173894

IUPAC[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC[C@@H]2CC[N+]3=C(N2)N[C@H](CO[Si](C)(C)C(C)(C)C)CC3)cc1
InChIInChI=1S/C24H40N4O3Si/c1-24(2,3)32(6,7)31-17-20-13-15-28-14-12-19(25-23(28)26-20)16-30-22(29)18-8-10-21(11-9-18)27(4)5/h8-11,19-20H,12-17H2,1-7H3,(H,25,26)/p+1/t19-,20-/m0/s1
InChIKeyYCJIDRBRZBJVBS-PMACEKPBSA-O
MW461.70 g/mol
LogP3.02
Rot. Bonds7

About [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate

[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 101173894) has the molecular formula C24H41N4O3Si+ and a molecular weight of 461.70 g/mol. Its IUPAC name is [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate
PubChem CID101173894
Molecular FormulaC24H41N4O3Si+
Molecular Weight461.70 g/mol
Exact Mass461.29
IUPAC Name[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OC[C@@H]2CC[N+]3=C(N2)N[C@H](CO[Si](C)(C)C(C)(C)C)CC3)cc1
InChIInChI=1S/C24H40N4O3Si/c1-24(2,3)32(6,7)31-17-20-13-15-28-14-12-19(25-23(28)26-20)16-30-22(29)18-8-10-21(11-9-18)27(4)5/h8-11,19-20H,12-17H2,1-7H3,(H,25,26)/p+1/t19-,20-/m0/s1
InChIKeyYCJIDRBRZBJVBS-PMACEKPBSA-O
XLogP3.02
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.70
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate (CID 101173894) is [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OC[C@@H]2CC[N+]3=C(N2)N[C@H](CO[Si](C)(C)C(C)(C)C)CC3)cc1.
What is the InChIKey of [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is YCJIDRBRZBJVBS-PMACEKPBSA-O. The full InChI is InChI=1S/C24H40N4O3Si/c1-24(2,3)32(6,7)31-17-20-13-15-28-14-12-19(25-23(28)26-20)16-30-22(29)18-8-10-21(11-9-18)27(4)5/h8-11,19-20H,12-17H2,1-7H3,(H,25,26)/p+1/t19-,20-/m0/s1.
What are the key properties of [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate?
[(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 461.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 101173894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).