1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

C22H20Br2N2O3 — CID 15957765

IUPAC1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2cc(Br)cc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20Br2N2O3/c1-4-18-19(20(27)15-6-12(2)5-13(3)7-15)26(22(29)25-21(18)28)11-14-8-16(23)10-17(24)9-14/h5-10H,4,11H2,1-3H3,(H,25,28,29)
InChIKeyBZXGOZGRIYVQEJ-UHFFFAOYSA-N
MW520.22 g/mol
LogP4.52
Rot. Bonds5

About 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione

1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (PubChem CID 15957765) has the molecular formula C22H20Br2N2O3 and a molecular weight of 520.22 g/mol. Its IUPAC name is 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
PubChem CID15957765
Molecular FormulaC22H20Br2N2O3
Molecular Weight520.22 g/mol
Exact Mass517.98
IUPAC Name1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2cc(Br)cc(Br)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H20Br2N2O3/c1-4-18-19(20(27)15-6-12(2)5-13(3)7-15)26(22(29)25-21(18)28)11-14-8-16(23)10-17(24)9-14/h5-10H,4,11H2,1-3H3,(H,25,28,29)
InChIKeyBZXGOZGRIYVQEJ-UHFFFAOYSA-N
XLogP4.52
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.22
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione (CID 15957765) is 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is CCc1c(C(=O)c2cc(C)cc(C)c2)n(Cc2cc(Br)cc(Br)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
The InChIKey is BZXGOZGRIYVQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O3/c1-4-18-19(20(27)15-6-12(2)5-13(3)7-15)26(22(29)25-21(18)28)11-14-8-16(23)10-17(24)9-14/h5-10H,4,11H2,1-3H3,(H,25,28,29).
What are the key properties of 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione?
1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione has a molecular weight of 520.22 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromophenyl)methyl]-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 15957765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).