1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H24FN5O2 — CID 165417701

IUPAC1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCc1ncnc(N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)c1F
InChIInChI=1S/C21H24FN5O2/c1-3-16-17(22)18(24-14-23-16)26-11-9-21(10-12-26)19(28)25(2)20(29)27(21)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyPOIGEJLFUWIURD-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.61
Rot. Bonds4

About 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165417701) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165417701
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCc1ncnc(N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)c1F
InChIInChI=1S/C21H24FN5O2/c1-3-16-17(22)18(24-14-23-16)26-11-9-21(10-12-26)19(28)25(2)20(29)27(21)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyPOIGEJLFUWIURD-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165417701) is 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCc1ncnc(N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)c1F.
What is the InChIKey of 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is POIGEJLFUWIURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-3-16-17(22)18(24-14-23-16)26-11-9-21(10-12-26)19(28)25(2)20(29)27(21)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 397.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165417701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).