2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C14H12Br2N2O3 — CID 61477421

IUPAC2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(-c2ccc(Br)cc2Br)c(C)c1CC(=O)O
InChIInChI=1S/C14H12Br2N2O3/c1-7-10(6-13(19)20)8(2)18(14(21)17-7)12-4-3-9(15)5-11(12)16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyQBDSXXZEDQQZKX-UHFFFAOYSA-N
MW416.07 g/mol
LogP3.00
Rot. Bonds3

About 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 61477421) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID61477421
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(-c2ccc(Br)cc2Br)c(C)c1CC(=O)O
InChIInChI=1S/C14H12Br2N2O3/c1-7-10(6-13(19)20)8(2)18(14(21)17-7)12-4-3-9(15)5-11(12)16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyQBDSXXZEDQQZKX-UHFFFAOYSA-N
XLogP3.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 61477421) is 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(-c2ccc(Br)cc2Br)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is QBDSXXZEDQQZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-7-10(6-13(19)20)8(2)18(14(21)17-7)12-4-3-9(15)5-11(12)16/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 416.07 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 61477421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).