2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C19H16IN3O2 — CID 68729336

IUPAC2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(I)CCCN1c1nccc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C19H16IN3O2/c20-19(17(24)25)9-3-11-23(19)18-21-10-8-16(22-18)15-7-6-13-4-1-2-5-14(13)12-15/h1-2,4-8,10,12H,3,9,11H2,(H,24,25)
InChIKeyWGHSCXKGONNKPZ-UHFFFAOYSA-N
MW445.26 g/mol
LogP4.11
Rot. Bonds3

About 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid

2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 68729336) has the molecular formula C19H16IN3O2 and a molecular weight of 445.26 g/mol. Its IUPAC name is 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID68729336
Molecular FormulaC19H16IN3O2
Molecular Weight445.26 g/mol
Exact Mass445.03
IUPAC Name2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(I)CCCN1c1nccc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C19H16IN3O2/c20-19(17(24)25)9-3-11-23(19)18-21-10-8-16(22-18)15-7-6-13-4-1-2-5-14(13)12-15/h1-2,4-8,10,12H,3,9,11H2,(H,24,25)
InChIKeyWGHSCXKGONNKPZ-UHFFFAOYSA-N
XLogP4.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 68729336) is 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1(I)CCCN1c1nccc(-c2ccc3ccccc3c2)n1.
What is the InChIKey of 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is WGHSCXKGONNKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN3O2/c20-19(17(24)25)9-3-11-23(19)18-21-10-8-16(22-18)15-7-6-13-4-1-2-5-14(13)12-15/h1-2,4-8,10,12H,3,9,11H2,(H,24,25).
What are the key properties of 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 445.26 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68729336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).