2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid

C22H19BrFN3O3 — CID 124972114

IUPAC2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1COc1ccc(F)cc1
InChIInChI=1S/C22H19BrFN3O3/c23-15-5-3-14(4-6-15)20-2-1-11-27(20)22-25-12-18(21(28)29)19(26-22)13-30-17-9-7-16(24)8-10-17/h3-10,12,20H,1-2,11,13H2,(H,28,29)/t20-/m1/s1
InChIKeyKAUWUQYXCXINHN-HXUWFJFHSA-N
MW472.31 g/mol
LogP5.00
Rot. Bonds6

About 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid

2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 124972114) has the molecular formula C22H19BrFN3O3 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID124972114
Molecular FormulaC22H19BrFN3O3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1COc1ccc(F)cc1
InChIInChI=1S/C22H19BrFN3O3/c23-15-5-3-14(4-6-15)20-2-1-11-27(20)22-25-12-18(21(28)29)19(26-22)13-30-17-9-7-16(24)8-10-17/h3-10,12,20H,1-2,11,13H2,(H,28,29)/t20-/m1/s1
InChIKeyKAUWUQYXCXINHN-HXUWFJFHSA-N
XLogP5.00
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 124970419
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129457074
2-[(2S)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455728
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[(3-chloro-4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 110165893
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 132779513
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110165901
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 129455860
2-[2-(4-bromophenyl)pyrrolidin-1-yl]-4-[2-(3,5-dichlorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 132774116
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165855
2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
CID 175657031

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 124972114) is 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC[C@@H]2c2ccc(Br)cc2)nc1COc1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is KAUWUQYXCXINHN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19BrFN3O3/c23-15-5-3-14(4-6-15)20-2-1-11-27(20)22-25-12-18(21(28)29)19(26-22)13-30-17-9-7-16(24)8-10-17/h3-10,12,20H,1-2,11,13H2,(H,28,29)/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid?
2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 472.31 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-bromophenyl)pyrrolidin-1-yl]-4-[(4-fluorophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 124972114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).