1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C21H25N5O3 — CID 165419738

IUPAC1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCc1cc(N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)ncn1
InChIInChI=1S/C21H25N5O3/c1-24-19(27)21(26(20(24)28)13-16-6-4-3-5-7-16)8-10-25(11-9-21)18-12-17(14-29-2)22-15-23-18/h3-7,12,15H,8-11,13-14H2,1-2H3
InChIKeyCJZBVKRPZBYYFS-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.06
Rot. Bonds5

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

1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 165419738) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID165419738
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCOCc1cc(N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)ncn1
InChIInChI=1S/C21H25N5O3/c1-24-19(27)21(26(20(24)28)13-16-6-4-3-5-7-16)8-10-25(11-9-21)18-12-17(14-29-2)22-15-23-18/h3-7,12,15H,8-11,13-14H2,1-2H3
InChIKeyCJZBVKRPZBYYFS-UHFFFAOYSA-N
XLogP2.06
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 165419738) is 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCc1cc(N2CCC3(CC2)C(=O)N(C)C(=O)N3Cc2ccccc2)ncn1.
What is the InChIKey of 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CJZBVKRPZBYYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-24-19(27)21(26(20(24)28)13-16-6-4-3-5-7-16)8-10-25(11-9-21)18-12-17(14-29-2)22-15-23-18/h3-7,12,15H,8-11,13-14H2,1-2H3.
What are the key properties of 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 395.46 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[6-(methoxymethyl)pyrimidin-4-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 165419738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).