5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione

C12H7BrCl2N2O3 — CID 63777443

IUPAC5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1cc(Br)c(=O)[nH]c1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H7BrCl2N2O3/c13-7-4-17(12(20)16-11(7)19)5-10(18)6-1-2-8(14)9(15)3-6/h1-4H,5H2,(H,16,19,20)
InChIKeyAHRBJLJUIBYMMU-UHFFFAOYSA-N
MW378.01 g/mol
LogP2.49
Rot. Bonds3

About 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione

5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione (PubChem CID 63777443) has the molecular formula C12H7BrCl2N2O3 and a molecular weight of 378.01 g/mol. Its IUPAC name is 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione
PubChem CID63777443
Molecular FormulaC12H7BrCl2N2O3
Molecular Weight378.01 g/mol
Exact Mass375.90
IUPAC Name5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1cc(Br)c(=O)[nH]c1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H7BrCl2N2O3/c13-7-4-17(12(20)16-11(7)19)5-10(18)6-1-2-8(14)9(15)3-6/h1-4H,5H2,(H,16,19,20)
InChIKeyAHRBJLJUIBYMMU-UHFFFAOYSA-N
XLogP2.49
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.01
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione (CID 63777443) is 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione is O=C(Cn1cc(Br)c(=O)[nH]c1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione?
The InChIKey is AHRBJLJUIBYMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N2O3/c13-7-4-17(12(20)16-11(7)19)5-10(18)6-1-2-8(14)9(15)3-6/h1-4H,5H2,(H,16,19,20).
What are the key properties of 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione?
5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione has a molecular weight of 378.01 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63777443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).