2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid

C22H21BrN2O4 — CID 70347132

IUPAC2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid
SMILESCCn1c(C(Cc2cccc(Br)c2)OCc2ccccc2)ncc(C(=O)O)c1=O
InChIInChI=1S/C22H21BrN2O4/c1-2-25-20(24-13-18(21(25)26)22(27)28)19(12-16-9-6-10-17(23)11-16)29-14-15-7-4-3-5-8-15/h3-11,13,19H,2,12,14H2,1H3,(H,27,28)
InChIKeyWDWUNHXBUJNQBM-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid

2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid (PubChem CID 70347132) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid
PubChem CID70347132
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid
SMILESCCn1c(C(Cc2cccc(Br)c2)OCc2ccccc2)ncc(C(=O)O)c1=O
InChIInChI=1S/C22H21BrN2O4/c1-2-25-20(24-13-18(21(25)26)22(27)28)19(12-16-9-6-10-17(23)11-16)29-14-15-7-4-3-5-8-15/h3-11,13,19H,2,12,14H2,1H3,(H,27,28)
InChIKeyWDWUNHXBUJNQBM-UHFFFAOYSA-N
XLogP4.22
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-2-hydroxybenzoic acid
CID 70345902
3-(3-bromophenyl)-2-phenylmethoxypropanoic acid
CID 133245426
2-[(3-bromophenyl)methoxy]propanoic acid
CID 82828681
(2S)-2-[(3-bromophenyl)methoxy]propanoic acid
CID 104875834
2-[(3-bromophenyl)methoxy]-2-phenylacetic acid
CID 82827786
2-methoxy-4-(2-phenyl-1-phenylmethoxyethyl)benzoic acid
CID 70345355
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
5-bromo-2-[(3-bromophenyl)methoxy]-3-methylbenzoic acid
CID 115962071
2-(3-bromophenyl)-1-(1-methylimidazol-2-yl)ethanol
CID 63975789
3-(3-bromophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241491
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid (CID 70347132) is 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid is CCn1c(C(Cc2cccc(Br)c2)OCc2ccccc2)ncc(C(=O)O)c1=O.
What is the InChIKey of 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid?
The InChIKey is WDWUNHXBUJNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-2-25-20(24-13-18(21(25)26)22(27)28)19(12-16-9-6-10-17(23)11-16)29-14-15-7-4-3-5-8-15/h3-11,13,19H,2,12,14H2,1H3,(H,27,28).
What are the key properties of 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid?
2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid has a molecular weight of 457.32 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-1-phenylmethoxyethyl]-1-ethyl-6-oxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 70347132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).