2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid

C19H12IN5O3 — CID 168570842

IUPAC2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(I)cc2C(=O)O)[nH]c1=O
InChIInChI=1S/C19H12IN5O3/c20-13-7-6-12(14(8-13)18(27)28)10-22-25-19-23-16(11-4-2-1-3-5-11)15(9-21)17(26)24-19/h1-8,10H,(H,27,28)(H2,23,24,25,26)
InChIKeyZQZUOIIUORGULP-UHFFFAOYSA-N
MW485.24 g/mol
LogP3.06
Rot. Bonds5

About 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid

2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid (PubChem CID 168570842) has the molecular formula C19H12IN5O3 and a molecular weight of 485.24 g/mol. Its IUPAC name is 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
PubChem CID168570842
Molecular FormulaC19H12IN5O3
Molecular Weight485.24 g/mol
Exact Mass485.00
IUPAC Name2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(I)cc2C(=O)O)[nH]c1=O
InChIInChI=1S/C19H12IN5O3/c20-13-7-6-12(14(8-13)18(27)28)10-22-25-19-23-16(11-4-2-1-3-5-11)15(9-21)17(26)24-19/h1-8,10H,(H,27,28)(H2,23,24,25,26)
InChIKeyZQZUOIIUORGULP-UHFFFAOYSA-N
XLogP3.06
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.24
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
The IUPAC name of 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid (CID 168570842) is 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid.
What is the SMILES notation for 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
The canonical SMILES for 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(I)cc2C(=O)O)[nH]c1=O.
What is the InChIKey of 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
The InChIKey is ZQZUOIIUORGULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN5O3/c20-13-7-6-12(14(8-13)18(27)28)10-22-25-19-23-16(11-4-2-1-3-5-11)15(9-21)17(26)24-19/h1-8,10H,(H,27,28)(H2,23,24,25,26).
What are the key properties of 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid has a molecular weight of 485.24 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid is sourced from PubChem (CID 168570842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).