ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate

C22H25N5O6 — CID 21060050

IUPACethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CC2)NC(=O)NC3=O)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H25N5O6/c1-3-32-18(29)15-16(33-13-14-7-5-4-6-8-14)17(28)26(2)21(23-15)27-11-9-22(10-12-27)19(30)24-20(31)25-22/h4-8H,3,9-13H2,1-2H3,(H2,24,25,30,31)
InChIKeyDAPBUIZEFBPFOL-UHFFFAOYSA-N
MW455.47 g/mol
LogP0.71
Rot. Bonds6

About ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate

ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (PubChem CID 21060050) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
PubChem CID21060050
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Nameethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCC3(CC2)NC(=O)NC3=O)n(C)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H25N5O6/c1-3-32-18(29)15-16(33-13-14-7-5-4-6-8-14)17(28)26(2)21(23-15)27-11-9-22(10-12-27)19(30)24-20(31)25-22/h4-8H,3,9-13H2,1-2H3,(H2,24,25,30,31)
InChIKeyDAPBUIZEFBPFOL-UHFFFAOYSA-N
XLogP0.71
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate (CID 21060050) is ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCC3(CC2)NC(=O)NC3=O)n(C)c(=O)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
The InChIKey is DAPBUIZEFBPFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-3-32-18(29)15-16(33-13-14-7-5-4-6-8-14)17(28)26(2)21(23-15)27-11-9-22(10-12-27)19(30)24-20(31)25-22/h4-8H,3,9-13H2,1-2H3,(H2,24,25,30,31).
What are the key properties of ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate?
ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1-methyl-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate is sourced from PubChem (CID 21060050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).