2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

C21H21N3O3 — CID 110097069

IUPAC2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1nccc(C2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1
InChIInChI=1S/C21H21N3O3/c1-14-22-11-10-18(23-14)19-7-4-12-24(19)13-15-8-9-20(27-15)16-5-2-3-6-17(16)21(25)26/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,25,26)
InChIKeyWJNUUKGOYWGOON-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.08
Rot. Bonds5

About 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid

2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (PubChem CID 110097069) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
PubChem CID110097069
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid
SMILESCc1nccc(C2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1
InChIInChI=1S/C21H21N3O3/c1-14-22-11-10-18(23-14)19-7-4-12-24(19)13-15-8-9-20(27-15)16-5-2-3-6-17(16)21(25)26/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,25,26)
InChIKeyWJNUUKGOYWGOON-UHFFFAOYSA-N
XLogP4.08
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid (CID 110097069) is 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is Cc1nccc(C2CCCN2Cc2ccc(-c3ccccc3C(=O)O)o2)n1.
What is the InChIKey of 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
The InChIKey is WJNUUKGOYWGOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-22-11-10-18(23-14)19-7-4-12-24(19)13-15-8-9-20(27-15)16-5-2-3-6-17(16)21(25)26/h2-3,5-6,8-11,19H,4,7,12-13H2,1H3,(H,25,26).
What are the key properties of 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid?
2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 110097069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).