1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione

C21H22N2O3 — CID 54753630

IUPAC1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCOC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H22N2O3/c24-19-13-15-23(21(25)22-19)14-7-8-16-26-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,15,20H,7-8,14,16H2,(H,22,24,25)
InChIKeyGVKTVCXIJXSXMD-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.12
Rot. Bonds8

About 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione

1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione (PubChem CID 54753630) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione
PubChem CID54753630
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CCCCOC(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H22N2O3/c24-19-13-15-23(21(25)22-19)14-7-8-16-26-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,15,20H,7-8,14,16H2,(H,22,24,25)
InChIKeyGVKTVCXIJXSXMD-UHFFFAOYSA-N
XLogP3.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione (CID 54753630) is 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione is O=c1ccn(CCCCOC(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione?
The InChIKey is GVKTVCXIJXSXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-19-13-15-23(21(25)22-19)14-7-8-16-26-20(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-13,15,20H,7-8,14,16H2,(H,22,24,25).
What are the key properties of 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione?
1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione has a molecular weight of 350.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydryloxybutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 54753630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).