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

C22H27N3O6 — CID 21060052

IUPACethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CC2)OCCO3)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-3-28-20(27)17-18(29-15-16-7-5-4-6-8-16)19(26)24(2)21(23-17)25-11-9-22(10-12-25)30-13-14-31-22/h4-8H,3,9-15H2,1-2H3
InChIKeyYQBHFQVWEZIDGR-UHFFFAOYSA-N
MW429.47 g/mol
LogP1.88
Rot. Bonds6

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

ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 21060052) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
PubChem CID21060052
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CC2)OCCO3)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H27N3O6/c1-3-28-20(27)17-18(29-15-16-7-5-4-6-8-16)19(26)24(2)21(23-17)25-11-9-22(10-12-25)30-13-14-31-22/h4-8H,3,9-15H2,1-2H3
InChIKeyYQBHFQVWEZIDGR-UHFFFAOYSA-N
XLogP1.88
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (CID 21060052) is ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCC3(CC2)OCCO3)n(C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The InChIKey is YQBHFQVWEZIDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-3-28-20(27)17-18(29-15-16-7-5-4-6-8-16)19(26)24(2)21(23-17)25-11-9-22(10-12-25)30-13-14-31-22/h4-8H,3,9-15H2,1-2H3.
What are the key properties of ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 21060052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).