1-benzyl-2-methylpyrimidine-4,6-dione

C12H12N2O2 — CID 58806166

IUPAC1-benzyl-2-methylpyrimidine-4,6-dione
SMILESCC1=NC(=O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C12H12N2O2/c1-9-13-11(15)7-12(16)14(9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyHEMWIYUEFDVSSM-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.36
Rot. Bonds2

About 1-benzyl-2-methylpyrimidine-4,6-dione

1-benzyl-2-methylpyrimidine-4,6-dione (PubChem CID 58806166) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-benzyl-2-methylpyrimidine-4,6-dione.

Molecular Properties

Compound Name1-benzyl-2-methylpyrimidine-4,6-dione
PubChem CID58806166
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-benzyl-2-methylpyrimidine-4,6-dione
SMILESCC1=NC(=O)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C12H12N2O2/c1-9-13-11(15)7-12(16)14(9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyHEMWIYUEFDVSSM-UHFFFAOYSA-N
XLogP1.36
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methylpyrimidine-4,6-dione?
The IUPAC name of 1-benzyl-2-methylpyrimidine-4,6-dione (CID 58806166) is 1-benzyl-2-methylpyrimidine-4,6-dione.
What is the SMILES notation for 1-benzyl-2-methylpyrimidine-4,6-dione?
The canonical SMILES for 1-benzyl-2-methylpyrimidine-4,6-dione is CC1=NC(=O)CC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methylpyrimidine-4,6-dione?
The InChIKey is HEMWIYUEFDVSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-13-11(15)7-12(16)14(9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 1-benzyl-2-methylpyrimidine-4,6-dione?
1-benzyl-2-methylpyrimidine-4,6-dione has a molecular weight of 216.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methylpyrimidine-4,6-dione is sourced from PubChem (CID 58806166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).