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

C19H13N5O3 — CID 168571969

IUPAC3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C19H13N5O3/c20-10-15-16(13-6-2-1-3-7-13)22-19(23-17(15)25)24-21-11-12-5-4-8-14(9-12)18(26)27/h1-9,11H,(H,26,27)(H2,22,23,24,25)
InChIKeyJQZLUANLJKNVCN-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.45
Rot. Bonds5

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

3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid (PubChem CID 168571969) has the molecular formula C19H13N5O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
PubChem CID168571969
Molecular FormulaC19H13N5O3
Molecular Weight359.35 g/mol
Exact Mass359.10
IUPAC Name3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(C(=O)O)c2)[nH]c1=O
InChIInChI=1S/C19H13N5O3/c20-10-15-16(13-6-2-1-3-7-13)22-19(23-17(15)25)24-21-11-12-5-4-8-14(9-12)18(26)27/h1-9,11H,(H,26,27)(H2,22,23,24,25)
InChIKeyJQZLUANLJKNVCN-UHFFFAOYSA-N
XLogP2.45
TPSA131.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.45
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': '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]-5-iodobenzoic acid
CID 168571041
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570955
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-iodobenzoic acid
CID 168571701
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 168572904
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
6-oxo-4-phenyl-2-[2-[(3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573567
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid (CID 168571969) is 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid is N#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(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]benzoic acid?
The InChIKey is JQZLUANLJKNVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3/c20-10-15-16(13-6-2-1-3-7-13)22-19(23-17(15)25)24-21-11-12-5-4-8-14(9-12)18(26)27/h1-9,11H,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid?
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid has a molecular weight of 359.35 g/mol, XLogP of 2.45, 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]benzoic acid is sourced from PubChem (CID 168571969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).