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

C25H26FN3O4 — CID 110161723

IUPAC2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(C2CCCN2c2ncc(C(=O)O)c(CCc3cccc(F)c3)n2)c(OC)c1
InChIInChI=1S/C25H26FN3O4/c1-32-18-9-10-19(23(14-18)33-2)22-7-4-12-29(22)25-27-15-20(24(30)31)21(28-25)11-8-16-5-3-6-17(26)13-16/h3,5-6,9-10,13-15,22H,4,7-8,11-12H2,1-2H3,(H,30,31)
InChIKeyDZCCJXRJOAQXSE-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.46
Rot. Bonds8

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

2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 110161723) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID110161723
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESCOc1ccc(C2CCCN2c2ncc(C(=O)O)c(CCc3cccc(F)c3)n2)c(OC)c1
InChIInChI=1S/C25H26FN3O4/c1-32-18-9-10-19(23(14-18)33-2)22-7-4-12-29(22)25-27-15-20(24(30)31)21(28-25)11-8-16-5-3-6-17(26)13-16/h3,5-6,9-10,13-15,22H,4,7-8,11-12H2,1-2H3,(H,30,31)
InChIKeyDZCCJXRJOAQXSE-UHFFFAOYSA-N
XLogP4.46
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[3-(N-methylanilino)propyl]pyrimidine-5-carboxylic acid
CID 124957678
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632
2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455860
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 175657031
2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
CID 124979346
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 124972114
2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 132774116
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 125140665

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 110161723) is 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is COc1ccc(C2CCCN2c2ncc(C(=O)O)c(CCc3cccc(F)c3)n2)c(OC)c1.
What is the InChIKey of 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is DZCCJXRJOAQXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-32-18-9-10-19(23(14-18)33-2)22-7-4-12-29(22)25-27-15-20(24(30)31)21(28-25)11-8-16-5-3-6-17(26)13-16/h3,5-6,9-10,13-15,22H,4,7-8,11-12H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 451.50 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-[2-(3-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).