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

C21H19BrN2O2 — CID 71525137

IUPAC3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
SMILESCc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIInChI=1S/C21H19BrN2O2/c1-16-12-18(14-19(22)13-16)15-24-20(25)9-11-23(21(24)26)10-5-8-17-6-3-2-4-7-17/h2-9,11-14H,10,15H2,1H3/b8-5+
InChIKeyBVJWVIGIGGQCSG-VMPITWQZSA-N
MW411.30 g/mol
LogP3.84
Rot. Bonds5

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

3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione (PubChem CID 71525137) has the molecular formula C21H19BrN2O2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
PubChem CID71525137
Molecular FormulaC21H19BrN2O2
Molecular Weight411.30 g/mol
Exact Mass410.06
IUPAC Name3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione
SMILESCc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1
InChIInChI=1S/C21H19BrN2O2/c1-16-12-18(14-19(22)13-16)15-24-20(25)9-11-23(21(24)26)10-5-8-17-6-3-2-4-7-17/h2-9,11-14H,10,15H2,1H3/b8-5+
InChIKeyBVJWVIGIGGQCSG-VMPITWQZSA-N
XLogP3.84
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione (CID 71525137) is 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione is Cc1cc(Br)cc(Cn2c(=O)ccn(C/C=C/c3ccccc3)c2=O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
The InChIKey is BVJWVIGIGGQCSG-VMPITWQZSA-N. The full InChI is InChI=1S/C21H19BrN2O2/c1-16-12-18(14-19(22)13-16)15-24-20(25)9-11-23(21(24)26)10-5-8-17-6-3-2-4-7-17/h2-9,11-14H,10,15H2,1H3/b8-5+.
What are the key properties of 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione?
3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione has a molecular weight of 411.30 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylphenyl)methyl]-1-[(E)-3-phenylprop-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71525137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).