3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione

C21H20Br2N2O3 — CID 70206266

IUPAC3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(Cc2cc(Br)cc(Br)c2)c1=O
InChIInChI=1S/C21H20Br2N2O3/c1-4-18-19(28-17-6-12(2)5-13(3)7-17)24-21(27)25(20(18)26)11-14-8-15(22)10-16(23)9-14/h5-10H,4,11H2,1-3H3,(H,24,27)
InChIKeyMNIIRONNGHWLRX-UHFFFAOYSA-N
MW508.21 g/mol
LogP5.08
Rot. Bonds5

About 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione

3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione (PubChem CID 70206266) has the molecular formula C21H20Br2N2O3 and a molecular weight of 508.21 g/mol. Its IUPAC name is 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
PubChem CID70206266
Molecular FormulaC21H20Br2N2O3
Molecular Weight508.21 g/mol
Exact Mass505.98
IUPAC Name3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(Cc2cc(Br)cc(Br)c2)c1=O
InChIInChI=1S/C21H20Br2N2O3/c1-4-18-19(28-17-6-12(2)5-13(3)7-17)24-21(27)25(20(18)26)11-14-8-15(22)10-16(23)9-14/h5-10H,4,11H2,1-3H3,(H,24,27)
InChIKeyMNIIRONNGHWLRX-UHFFFAOYSA-N
XLogP5.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-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 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione (CID 70206266) is 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione is CCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(Cc2cc(Br)cc(Br)c2)c1=O.
What is the InChIKey of 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The InChIKey is MNIIRONNGHWLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O3/c1-4-18-19(28-17-6-12(2)5-13(3)7-17)24-21(27)25(20(18)26)11-14-8-15(22)10-16(23)9-14/h5-10H,4,11H2,1-3H3,(H,24,27).
What are the key properties of 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione has a molecular weight of 508.21 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 70206266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).