2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid

C23H20BrCl2N3O2 — CID 132774116

IUPAC2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2c2ccc(Br)cc2)nc1CCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20BrCl2N3O2/c24-16-6-4-15(5-7-16)21-2-1-9-29(21)23-27-13-19(22(30)31)20(28-23)8-3-14-10-17(25)12-18(26)11-14/h4-7,10-13,21H,1-3,8-9H2,(H,30,31)
InChIKeyOCAAUWMJERBAGS-UHFFFAOYSA-N
MW521.24 g/mol
LogP6.37
Rot. Bonds6

About 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid

2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 132774116) has the molecular formula C23H20BrCl2N3O2 and a molecular weight of 521.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID132774116
Molecular FormulaC23H20BrCl2N3O2
Molecular Weight521.24 g/mol
Exact Mass519.01
IUPAC Name2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2c2ccc(Br)cc2)nc1CCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H20BrCl2N3O2/c24-16-6-4-15(5-7-16)21-2-1-9-29(21)23-27-13-19(22(30)31)20(28-23)8-3-14-10-17(25)12-18(26)11-14/h4-7,10-13,21H,1-3,8-9H2,(H,30,31)
InChIKeyOCAAUWMJERBAGS-UHFFFAOYSA-N
XLogP6.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 132774116) is 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2c2ccc(Br)cc2)nc1CCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is OCAAUWMJERBAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N3O2/c24-16-6-4-15(5-7-16)21-2-1-9-29(21)23-27-13-19(22(30)31)20(28-23)8-3-14-10-17(25)12-18(26)11-14/h4-7,10-13,21H,1-3,8-9H2,(H,30,31).
What are the key properties of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid?
2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 521.24 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 132774116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).