2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid

C25H26ClN3O3 — CID 132779513

IUPAC2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCCCc1ccc(OCc2nc(N3CCCC3c3ccc(Cl)cc3)ncc2C(=O)O)cc1
InChIInChI=1S/C25H26ClN3O3/c1-2-4-17-6-12-20(13-7-17)32-16-22-21(24(30)31)15-27-25(28-22)29-14-3-5-23(29)18-8-10-19(26)11-9-18/h6-13,15,23H,2-5,14,16H2,1H3,(H,30,31)
InChIKeyWCAHKFUGHNOHMJ-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.70
Rot. Bonds8

About 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid

2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 132779513) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID132779513
Molecular FormulaC25H26ClN3O3
Molecular Weight451.95 g/mol
Exact Mass451.17
IUPAC Name2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCCCc1ccc(OCc2nc(N3CCCC3c3ccc(Cl)cc3)ncc2C(=O)O)cc1
InChIInChI=1S/C25H26ClN3O3/c1-2-4-17-6-12-20(13-7-17)32-16-22-21(24(30)31)15-27-25(28-22)29-14-3-5-23(29)18-8-10-19(26)11-9-18/h6-13,15,23H,2-5,14,16H2,1H3,(H,30,31)
InChIKeyWCAHKFUGHNOHMJ-UHFFFAOYSA-N
XLogP5.70
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 132779513) is 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid is CCCc1ccc(OCc2nc(N3CCCC3c3ccc(Cl)cc3)ncc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WCAHKFUGHNOHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-2-4-17-6-12-20(13-7-17)32-16-22-21(24(30)31)15-27-25(28-22)29-14-3-5-23(29)18-8-10-19(26)11-9-18/h6-13,15,23H,2-5,14,16H2,1H3,(H,30,31).
What are the key properties of 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid?
2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 451.95 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)pyrrolidin-1-yl]-4-[(4-propylphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 132779513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).