5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione

C12H8BrClN2O3 — CID 80643787

IUPAC5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccc(Cl)c(Br)c2)c1=O
InChIInChI=1S/C12H8BrClN2O3/c1-6(17)8-5-15-12(19)16(11(8)18)7-2-3-10(14)9(13)4-7/h2-5H,1H3,(H,15,19)
InChIKeySPIJPWYLUDHGNB-UHFFFAOYSA-N
MW343.56 g/mol
LogP2.14
Rot. Bonds2

About 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione

5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione (PubChem CID 80643787) has the molecular formula C12H8BrClN2O3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione
PubChem CID80643787
Molecular FormulaC12H8BrClN2O3
Molecular Weight343.56 g/mol
Exact Mass341.94
IUPAC Name5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione
SMILESCC(=O)c1c[nH]c(=O)n(-c2ccc(Cl)c(Br)c2)c1=O
InChIInChI=1S/C12H8BrClN2O3/c1-6(17)8-5-15-12(19)16(11(8)18)7-2-3-10(14)9(13)4-7/h2-5H,1H3,(H,15,19)
InChIKeySPIJPWYLUDHGNB-UHFFFAOYSA-N
XLogP2.14
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione (CID 80643787) is 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione is CC(=O)c1c[nH]c(=O)n(-c2ccc(Cl)c(Br)c2)c1=O.
What is the InChIKey of 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SPIJPWYLUDHGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3/c1-6(17)8-5-15-12(19)16(11(8)18)7-2-3-10(14)9(13)4-7/h2-5H,1H3,(H,15,19).
What are the key properties of 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione?
5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione has a molecular weight of 343.56 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-(3-bromo-4-chlorophenyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 80643787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).