6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione

C19H22N2O4 — CID 15957811

IUPAC6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CO2)c1
InChIInChI=1S/C19H22N2O4/c1-10(2)15-16(17(22)13-6-11(3)5-12(4)7-13)21(8-14-9-25-14)19(24)20-18(15)23/h5-7,10,14H,8-9H2,1-4H3,(H,20,23,24)
InChIKeyPSIKNICAJLPARI-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.91
Rot. Bonds5

About 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 15957811) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID15957811
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESCc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CO2)c1
InChIInChI=1S/C19H22N2O4/c1-10(2)15-16(17(22)13-6-11(3)5-12(4)7-13)21(8-14-9-25-14)19(24)20-18(15)23/h5-7,10,14H,8-9H2,1-4H3,(H,20,23,24)
InChIKeyPSIKNICAJLPARI-UHFFFAOYSA-N
XLogP1.91
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 15957811) is 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione is Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CO2)c1.
What is the InChIKey of 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is PSIKNICAJLPARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-10(2)15-16(17(22)13-6-11(3)5-12(4)7-13)21(8-14-9-25-14)19(24)20-18(15)23/h5-7,10,14H,8-9H2,1-4H3,(H,20,23,24).
What are the key properties of 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 342.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylbenzoyl)-1-(oxiran-2-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 15957811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).