2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

C15H15BrN2O3 — CID 61410377

IUPAC2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(Cc2cccc(Br)c2)c(C)c1CC(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-9-13(7-14(19)20)10(2)18(15(21)17-9)8-11-4-3-5-12(16)6-11/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyQWHBCLCOLBRIPF-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.30
Rot. Bonds4

About 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid

2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (PubChem CID 61410377) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
PubChem CID61410377
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
SMILESCc1nc(=O)n(Cc2cccc(Br)c2)c(C)c1CC(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-9-13(7-14(19)20)10(2)18(15(21)17-9)8-11-4-3-5-12(16)6-11/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyQWHBCLCOLBRIPF-UHFFFAOYSA-N
XLogP2.30
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,6-dimethyl-1-(1,2-oxazol-5-ylmethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 114186633
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-(4-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43145217
2-[1-(4-bromo-2-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 43347467
3-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63276901
3-[1-(3-bromophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 43327669
ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 63276296
1-benzyl-4-[[(3-bromophenyl)methylamino]methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20887958
2-[4,6-dimethyl-1-(2-methylsulfonylethyl)-2-oxopyrimidin-5-yl]acetic acid
CID 54934750
2-[1-(2,2-dimethylbutyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid
CID 103463520
2-[3-[(3-bromophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 10807143

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid (CID 61410377) is 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is Cc1nc(=O)n(Cc2cccc(Br)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
The InChIKey is QWHBCLCOLBRIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-13(7-14(19)20)10(2)18(15(21)17-9)8-11-4-3-5-12(16)6-11/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid?
2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid has a molecular weight of 351.20 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]-4,6-dimethyl-2-oxopyrimidin-5-yl]acetic acid is sourced from PubChem (CID 61410377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).