2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid

C26H29N3O2 — CID 175657031

IUPAC2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESCC(C)c1ccc(CCc2nc(N3CCCC3c3ccccc3)ncc2C(=O)O)cc1
InChIInChI=1S/C26H29N3O2/c1-18(2)20-13-10-19(11-14-20)12-15-23-22(25(30)31)17-27-26(28-23)29-16-6-9-24(29)21-7-4-3-5-8-21/h3-5,7-8,10-11,13-14,17-18,24H,6,9,12,15-16H2,1-2H3,(H,30,31)
InChIKeyJJILOJSFJLUJHQ-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.42
Rot. Bonds7

About 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid

2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 175657031) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID175657031
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESCC(C)c1ccc(CCc2nc(N3CCCC3c3ccccc3)ncc2C(=O)O)cc1
InChIInChI=1S/C26H29N3O2/c1-18(2)20-13-10-19(11-14-20)12-15-23-22(25(30)31)17-27-26(28-23)29-16-6-9-24(29)21-7-4-3-5-8-21/h3-5,7-8,10-11,13-14,17-18,24H,6,9,12,15-16H2,1-2H3,(H,30,31)
InChIKeyJJILOJSFJLUJHQ-UHFFFAOYSA-N
XLogP5.42
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid (CID 175657031) is 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid is CC(C)c1ccc(CCc2nc(N3CCCC3c3ccccc3)ncc2C(=O)O)cc1.
What is the InChIKey of 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is JJILOJSFJLUJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18(2)20-13-10-19(11-14-20)12-15-23-22(25(30)31)17-27-26(28-23)29-16-6-9-24(29)21-7-4-3-5-8-21/h3-5,7-8,10-11,13-14,17-18,24H,6,9,12,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid?
2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 415.54 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylpyrrolidin-1-yl)-4-[2-(4-propan-2-ylphenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175657031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).