2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid

C12H10N4O2 — CID 127030290

IUPAC2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N/N=C/c2ccccc2)n1
InChIInChI=1S/C12H10N4O2/c17-11(18)10-6-7-13-12(15-10)16-14-8-9-4-2-1-3-5-9/h1-8H,(H,17,18)(H,13,15,16)/b14-8+
InChIKeyNEGDSFVAMALIRU-RIYZIHGNSA-N
MW242.24 g/mol
LogP1.62
Rot. Bonds4

About 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid

2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid (PubChem CID 127030290) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid
PubChem CID127030290
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N/N=C/c2ccccc2)n1
InChIInChI=1S/C12H10N4O2/c17-11(18)10-6-7-13-12(15-10)16-14-8-9-4-2-1-3-5-9/h1-8H,(H,17,18)(H,13,15,16)/b14-8+
InChIKeyNEGDSFVAMALIRU-RIYZIHGNSA-N
XLogP1.62
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-4-pyridin-3-ylpyrimidin-2-amine
CID 2824458
4-[(2E)-2-benzylidenehydrazinyl]-1-methyl-1,3,5-triazin-2-one
CID 121224099
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
3-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 3381171
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107554215
4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
CID 45142933
2-(2,2,3,3-tetrafluoropropylamino)pyrimidine-4-carboxylic acid
CID 106295661
N-(benzylideneamino)-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2849563
N-[(4-chlorophenyl)methylideneamino]-4-(trifluoromethyl)pyrimidin-2-amine
CID 74397084
2-[(1-methylcyclopentyl)amino]pyrimidine-4-carboxylic acid
CID 107553435

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid (CID 127030290) is 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(N/N=C/c2ccccc2)n1.
What is the InChIKey of 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid?
The InChIKey is NEGDSFVAMALIRU-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H10N4O2/c17-11(18)10-6-7-13-12(15-10)16-14-8-9-4-2-1-3-5-9/h1-8H,(H,17,18)(H,13,15,16)/b14-8+.
What are the key properties of 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid?
2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-benzylidenehydrazinyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 127030290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).