ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate

C24H31N3O4 — CID 21060055

IUPACethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CCCC3)CC2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-3-30-22(29)19-20(31-17-18-9-5-4-6-10-18)21(28)26(2)23(25-19)27-15-13-24(14-16-27)11-7-8-12-24/h4-6,9-10H,3,7-8,11-17H2,1-2H3
InChIKeyNYLLFWSDMLHDGF-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.70
Rot. Bonds6

About ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate

ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 21060055) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
PubChem CID21060055
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CCCC3)CC2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C24H31N3O4/c1-3-30-22(29)19-20(31-17-18-9-5-4-6-10-18)21(28)26(2)23(25-19)27-15-13-24(14-16-27)11-7-8-12-24/h4-6,9-10H,3,7-8,11-17H2,1-2H3
InChIKeyNYLLFWSDMLHDGF-UHFFFAOYSA-N
XLogP3.70
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (CID 21060055) is ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCC3(CCCC3)CC2)n(C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The InChIKey is NYLLFWSDMLHDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-30-22(29)19-20(31-17-18-9-5-4-6-10-18)21(28)26(2)23(25-19)27-15-13-24(14-16-27)11-7-8-12-24/h4-6,9-10H,3,7-8,11-17H2,1-2H3.
What are the key properties of ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 21060055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).