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

C25H32N4O5 — CID 21060044

IUPACethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CCN(C(C)=O)C3)CC2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C25H32N4O5/c1-4-33-23(32)20-21(34-16-19-8-6-5-7-9-19)22(31)27(3)24(26-20)28-13-10-25(11-14-28)12-15-29(17-25)18(2)30/h5-9H,4,10-17H2,1-3H3
InChIKeyHLNQYSPGMHJGMB-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.37
Rot. Bonds6

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

ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 21060044) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
PubChem CID21060044
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nameethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CCN(C(C)=O)C3)CC2)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C25H32N4O5/c1-4-33-23(32)20-21(34-16-19-8-6-5-7-9-19)22(31)27(3)24(26-20)28-13-10-25(11-14-28)12-15-29(17-25)18(2)30/h5-9H,4,10-17H2,1-3H3
InChIKeyHLNQYSPGMHJGMB-UHFFFAOYSA-N
XLogP2.37
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (CID 21060044) is ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCC3(CCN(C(C)=O)C3)CC2)n(C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The InChIKey is HLNQYSPGMHJGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-4-33-23(32)20-21(34-16-19-8-6-5-7-9-19)22(31)27(3)24(26-20)28-13-10-25(11-14-28)12-15-29(17-25)18(2)30/h5-9H,4,10-17H2,1-3H3.
What are the key properties of ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 21060044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).