2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid

C18H17N3O3 — CID 146144651

IUPAC2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCN2Cc2cc3ccccc3o2)nc1
InChIInChI=1S/C18H17N3O3/c22-18(23)13-9-19-17(20-10-13)15-5-3-7-21(15)11-14-8-12-4-1-2-6-16(12)24-14/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,22,23)
InChIKeyFIHTZKCTTALCJD-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid

2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid (PubChem CID 146144651) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid
PubChem CID146144651
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCN2Cc2cc3ccccc3o2)nc1
InChIInChI=1S/C18H17N3O3/c22-18(23)13-9-19-17(20-10-13)15-5-3-7-21(15)11-14-8-12-4-1-2-6-16(12)24-14/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,22,23)
InChIKeyFIHTZKCTTALCJD-UHFFFAOYSA-N
XLogP3.26
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid (CID 146144651) is 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(C2CCCN2Cc2cc3ccccc3o2)nc1.
What is the InChIKey of 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid?
The InChIKey is FIHTZKCTTALCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-18(23)13-9-19-17(20-10-13)15-5-3-7-21(15)11-14-8-12-4-1-2-6-16(12)24-14/h1-2,4,6,8-10,15H,3,5,7,11H2,(H,22,23).
What are the key properties of 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid?
2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-2-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 146144651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).