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

C16H17N3O3 — CID 75538626

IUPAC4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2)nc1COc1ccccc1
InChIInChI=1S/C16H17N3O3/c20-15(21)13-10-17-16(19-8-4-5-9-19)18-14(13)11-22-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,20,21)
InChIKeyCAPHZWGXAVDRQB-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.35
Rot. Bonds5

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

4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (PubChem CID 75538626) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
PubChem CID75538626
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCC2)nc1COc1ccccc1
InChIInChI=1S/C16H17N3O3/c20-15(21)13-10-17-16(19-8-4-5-9-19)18-14(13)11-22-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,20,21)
InChIKeyCAPHZWGXAVDRQB-UHFFFAOYSA-N
XLogP2.35
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid (CID 75538626) is 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCCC2)nc1COc1ccccc1.
What is the InChIKey of 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is CAPHZWGXAVDRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(21)13-10-17-16(19-8-4-5-9-19)18-14(13)11-22-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,20,21).
What are the key properties of 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid?
4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 75538626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).