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

C23H29N3O5 — CID 21060057

IUPACethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CCCO3)CC2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-3-29-21(28)18-19(30-16-17-8-5-4-6-9-17)20(27)25(2)22(24-18)26-13-11-23(12-14-26)10-7-15-31-23/h4-6,8-9H,3,7,10-16H2,1-2H3
InChIKeyPOLKCRQGXCYBQU-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.69
Rot. Bonds6

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

ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 21060057) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
PubChem CID21060057
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CCCO3)CC2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C23H29N3O5/c1-3-29-21(28)18-19(30-16-17-8-5-4-6-9-17)20(27)25(2)22(24-18)26-13-11-23(12-14-26)10-7-15-31-23/h4-6,8-9H,3,7,10-16H2,1-2H3
InChIKeyPOLKCRQGXCYBQU-UHFFFAOYSA-N
XLogP2.69
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (CID 21060057) is ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCC3(CCCO3)CC2)n(C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The InChIKey is POLKCRQGXCYBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-3-29-21(28)18-19(30-16-17-8-5-4-6-9-17)20(27)25(2)22(24-18)26-13-11-23(12-14-26)10-7-15-31-23/h4-6,8-9H,3,7,10-16H2,1-2H3.
What are the key properties of ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2-(1-oxa-8-azaspiro[4.5]decan-8-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 21060057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).