5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione

C16H17N3O3 — CID 1400820

IUPAC5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/C1CC1
InChIInChI=1S/C16H17N3O3/c20-14-13(10-17-12-6-7-12)15(21)19(16(22)18-14)9-8-11-4-2-1-3-5-11/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+
InChIKeyBZFXKRLZEFLHCA-LICLKQGHSA-N
MW299.33 g/mol
LogP1.07
Rot. Bonds5

About 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione

5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 1400820) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID1400820
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/C1CC1
InChIInChI=1S/C16H17N3O3/c20-14-13(10-17-12-6-7-12)15(21)19(16(22)18-14)9-8-11-4-2-1-3-5-11/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+
InChIKeyBZFXKRLZEFLHCA-LICLKQGHSA-N
XLogP1.07
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione (CID 1400820) is 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/C1CC1.
What is the InChIKey of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is BZFXKRLZEFLHCA-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-14-13(10-17-12-6-7-12)15(21)19(16(22)18-14)9-8-11-4-2-1-3-5-11/h1-5,10,12,21H,6-9H2,(H,18,20,22)/b17-10+.
What are the key properties of 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 299.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1400820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).