6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

C21H28N2O3 — CID 11078804

IUPAC6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESC=C(C)COCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N2O3/c1-13(2)11-26-12-23-18(10-17-8-15(5)7-16(6)9-17)19(14(3)4)20(24)22-21(23)25/h7-9,14H,1,10-12H2,2-6H3,(H,22,24,25)
InChIKeyRCEIRBUGBJBKRC-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.42
Rot. Bonds7

About 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione

6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 11078804) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID11078804
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
SMILESC=C(C)COCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H28N2O3/c1-13(2)11-26-12-23-18(10-17-8-15(5)7-16(6)9-17)19(14(3)4)20(24)22-21(23)25/h7-9,14H,1,10-12H2,2-6H3,(H,22,24,25)
InChIKeyRCEIRBUGBJBKRC-UHFFFAOYSA-N
XLogP3.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-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 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione (CID 11078804) is 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is C=C(C)COCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is RCEIRBUGBJBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13(2)11-26-12-23-18(10-17-8-15(5)7-16(6)9-17)19(14(3)4)20(24)22-21(23)25/h7-9,14H,1,10-12H2,2-6H3,(H,22,24,25).
What are the key properties of 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione?
6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 356.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethylphenyl)methyl]-1-(2-methylprop-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 11078804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).