4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

C16H17N3O3 — CID 71819779

IUPAC4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(N3CCCC3)ncc2C(=O)O)cc1
InChIInChI=1S/C16H17N3O3/c1-22-12-6-4-11(5-7-12)14-13(15(20)21)10-17-16(18-14)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyCBGAQDRTBOZNLA-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.45
Rot. Bonds4

About 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 71819779) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID71819779
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESCOc1ccc(-c2nc(N3CCCC3)ncc2C(=O)O)cc1
InChIInChI=1S/C16H17N3O3/c1-22-12-6-4-11(5-7-12)14-13(15(20)21)10-17-16(18-14)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,20,21)
InChIKeyCBGAQDRTBOZNLA-UHFFFAOYSA-N
XLogP2.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (CID 71819779) is 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is COc1ccc(-c2nc(N3CCCC3)ncc2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is CBGAQDRTBOZNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-22-12-6-4-11(5-7-12)14-13(15(20)21)10-17-16(18-14)19-8-2-3-9-19/h4-7,10H,2-3,8-9H2,1H3,(H,20,21).
What are the key properties of 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 71819779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).