3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione

C22H22N2O2 — CID 71525097

IUPAC3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIInChI=1S/C22H22N2O2/c1-17-13-18(2)15-20(14-17)16-24-21(25)10-12-23(22(24)26)11-6-9-19-7-4-3-5-8-19/h3-10,12-15H,11,16H2,1-2H3/b9-6+
InChIKeyPYVANIUODVXXPY-RMKNXTFCSA-N
MW346.43 g/mol
LogP3.39
Rot. Bonds5

About 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione

3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione (PubChem CID 71525097) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
PubChem CID71525097
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
SMILESCc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIInChI=1S/C22H22N2O2/c1-17-13-18(2)15-20(14-17)16-24-21(25)10-12-23(22(24)26)11-6-9-19-7-4-3-5-8-19/h3-10,12-15H,11,16H2,1-2H3/b9-6+
InChIKeyPYVANIUODVXXPY-RMKNXTFCSA-N
XLogP3.39
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione (CID 71525097) is 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione is Cc1cc(C)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
The InChIKey is PYVANIUODVXXPY-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-17-13-18(2)15-20(14-17)16-24-21(25)10-12-23(22(24)26)11-6-9-19-7-4-3-5-8-19/h3-10,12-15H,11,16H2,1-2H3/b9-6+.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione has a molecular weight of 346.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71525097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).