2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

C11H9IN2O4 — CID 66342030

IUPAC2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1ncc(I)c(=O)n1Cc1occc1C(=O)O
InChIInChI=1S/C11H9IN2O4/c1-6-13-4-8(12)10(15)14(6)5-9-7(11(16)17)2-3-18-9/h2-4H,5H2,1H3,(H,16,17)
InChIKeyOMSJLQGDQQOFTI-UHFFFAOYSA-N
MW360.11 g/mol
LogP1.50
Rot. Bonds3

About 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 66342030) has the molecular formula C11H9IN2O4 and a molecular weight of 360.11 g/mol. Its IUPAC name is 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID66342030
Molecular FormulaC11H9IN2O4
Molecular Weight360.11 g/mol
Exact Mass359.96
IUPAC Name2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1ncc(I)c(=O)n1Cc1occc1C(=O)O
InChIInChI=1S/C11H9IN2O4/c1-6-13-4-8(12)10(15)14(6)5-9-7(11(16)17)2-3-18-9/h2-4H,5H2,1H3,(H,16,17)
InChIKeyOMSJLQGDQQOFTI-UHFFFAOYSA-N
XLogP1.50
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.11
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (CID 66342030) is 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is Cc1ncc(I)c(=O)n1Cc1occc1C(=O)O.
What is the InChIKey of 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is OMSJLQGDQQOFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O4/c1-6-13-4-8(12)10(15)14(6)5-9-7(11(16)17)2-3-18-9/h2-4H,5H2,1H3,(H,16,17).
What are the key properties of 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 360.11 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 66342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).