1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H27N5O4 — CID 166616607

IUPAC1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(c3cc(=O)[nH]cn3)CC2)C1=O
InChIInChI=1S/C22H27N5O4/c1-2-31-13-12-26-20(29)22(27(21(26)30)15-17-6-4-3-5-7-17)8-10-25(11-9-22)18-14-19(28)24-16-23-18/h3-7,14,16H,2,8-13,15H2,1H3,(H,23,24,28)
InChIKeyYRLXTYBFTQPGJT-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.61
Rot. Bonds7

About 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166616607) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166616607
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(c3cc(=O)[nH]cn3)CC2)C1=O
InChIInChI=1S/C22H27N5O4/c1-2-31-13-12-26-20(29)22(27(21(26)30)15-17-6-4-3-5-7-17)8-10-25(11-9-22)18-14-19(28)24-16-23-18/h3-7,14,16H,2,8-13,15H2,1H3,(H,23,24,28)
InChIKeyYRLXTYBFTQPGJT-UHFFFAOYSA-N
XLogP1.61
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165419738
4-[1-benzyl-3-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-4-oxobutanoic acid
CID 166613482
1-benzyl-3-(2-methoxyethyl)-8-[(5-methyl-1H-imidazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26133974
1-benzyl-3-(3-methoxypropyl)-8-(1,3-oxazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166613033
4-ethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136958851
1-benzyl-8-[[4-(furan-2-yl)phenyl]methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26232504
1-benzyl-3-(2-methoxyethyl)-8-(oxan-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134891
1-benzyl-3-(2-methoxyethyl)-8-(1,2-oxazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 165428107
3-benzyl-1-butyl-8-(2-phenylmethoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109484
1-benzyl-8-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134800
1-benzyl-3-(2-methoxyethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 45164615
1-benzyl-3-propyl-8-(2-pyridin-3-ylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166616678

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166616607) is 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCOCCN1C(=O)N(Cc2ccccc2)C2(CCN(c3cc(=O)[nH]cn3)CC2)C1=O.
What is the InChIKey of 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is YRLXTYBFTQPGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-2-31-13-12-26-20(29)22(27(21(26)30)15-17-6-4-3-5-7-17)8-10-25(11-9-22)18-14-19(28)24-16-23-18/h3-7,14,16H,2,8-13,15H2,1H3,(H,23,24,28).
What are the key properties of 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 425.49 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-ethoxyethyl)-8-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166616607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).