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

C14H12BrClN2O3 — CID 43347467

IUPAC2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(-c2ccc(Br)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C14H12BrClN2O3/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)
InChIKeyFJYNCYUOAHCCMS-UHFFFAOYSA-N
MW371.62 g/mol
LogP2.89
Rot. Bonds3

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

2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 43347467) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID43347467
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(-c2ccc(Br)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C14H12BrClN2O3/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)
InChIKeyFJYNCYUOAHCCMS-UHFFFAOYSA-N
XLogP2.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,4-dibromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61477421
2-[1-(5-bromo-2-methylphenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43806571
2-[1-(2-bromo-4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 81279936
2-[1-(2-chloro-5-methylphenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 107638325
2-[1-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145217
2-[4,6-dimethyl-1-(2-methylsulfanylphenyl)-2-oxopyrimidin-5-yl]acetic acid
CID 107645539
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 61410377
3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327669
1-(4-bromo-2-chlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105129160
2-[1-(3-ethylpentan-3-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 65038994
2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 66054735
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 43347467) is 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(-c2ccc(Br)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is FJYNCYUOAHCCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/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-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 371.62 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 43347467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).