3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid

C19H12IN5O3 — CID 168571041

IUPAC3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc(I)cc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C19H12IN5O3/c20-14-7-11(6-13(8-14)18(27)28)10-22-25-19-23-16(12-4-2-1-3-5-12)15(9-21)17(26)24-19/h1-8,10H,(H,27,28)(H2,23,24,25,26)
InChIKeyRYJIYBXLIAJXKQ-UHFFFAOYSA-N
MW485.24 g/mol
LogP3.06
Rot. Bonds5

About 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid

3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid (PubChem CID 168571041) has the molecular formula C19H12IN5O3 and a molecular weight of 485.24 g/mol. Its IUPAC name is 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid.

Molecular Properties

Compound Name3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
PubChem CID168571041
Molecular FormulaC19H12IN5O3
Molecular Weight485.24 g/mol
Exact Mass485.00
IUPAC Name3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cc(I)cc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C19H12IN5O3/c20-14-7-11(6-13(8-14)18(27)28)10-22-25-19-23-16(12-4-2-1-3-5-12)15(9-21)17(26)24-19/h1-8,10H,(H,27,28)(H2,23,24,25,26)
InChIKeyRYJIYBXLIAJXKQ-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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Related Compounds

3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-iodobenzoic acid
CID 168571701
2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid
CID 168570842
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572657
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570955
2-[2-[(2-fluoro-5-iodophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572858
2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573084
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-chloro-5-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573441
2-[2-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
The IUPAC name of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid (CID 168571041) is 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid.
What is the SMILES notation for 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
The canonical SMILES for 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid is N#Cc1c(-c2ccccc2)nc(NN=Cc2cc(I)cc(C(=O)O)c2)[nH]c1=O.
What is the InChIKey of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
The InChIKey is RYJIYBXLIAJXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12IN5O3/c20-14-7-11(6-13(8-14)18(27)28)10-22-25-19-23-16(12-4-2-1-3-5-12)15(9-21)17(26)24-19/h1-8,10H,(H,27,28)(H2,23,24,25,26).
What are the key properties of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid?
3-[[(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 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-5-iodobenzoic acid is sourced from PubChem (CID 168571041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).