4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate

C19H15N6O3- — CID 135554596

IUPAC4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate
SMILESCc1cc(=O)[nH]c(/N=N/C(=NNc2ccc(C(=O)[O-])cc2)c2ccccc2)n1
InChIInChI=1S/C19H16N6O3/c1-12-11-16(26)21-19(20-12)25-24-17(13-5-3-2-4-6-13)23-22-15-9-7-14(8-10-15)18(27)28/h2-11,22H,1H3,(H,27,28)(H,20,21,26)/p-1/b23-17?,25-24+
InChIKeyLBIKTJWFJJVLLM-ZUWJXVMFSA-M
MW375.37 g/mol
LogP2.00
Rot. Bonds5

About 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate

4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate (PubChem CID 135554596) has the molecular formula C19H15N6O3- and a molecular weight of 375.37 g/mol. Its IUPAC name is 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate
PubChem CID135554596
Molecular FormulaC19H15N6O3-
Molecular Weight375.37 g/mol
Exact Mass375.12
IUPAC Name4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate
SMILESCc1cc(=O)[nH]c(/N=N/C(=NNc2ccc(C(=O)[O-])cc2)c2ccccc2)n1
InChIInChI=1S/C19H16N6O3/c1-12-11-16(26)21-19(20-12)25-24-17(13-5-3-2-4-6-13)23-22-15-9-7-14(8-10-15)18(27)28/h2-11,22H,1H3,(H,27,28)(H,20,21,26)/p-1/b23-17?,25-24+
InChIKeyLBIKTJWFJJVLLM-ZUWJXVMFSA-M
XLogP2.00
TPSA134.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-anilino-N-(4,6-dimethylpyrimidin-2-yl)iminobenzenecarboximidamide
CID 71393717
2-[(Z)-N-anilino-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958404
N-[4-[(Z)-N'-anilino-N-phenyliminocarbamimidoyl]phenyl]acetamide
CID 6373583
N'-anilino-N-(2,6-dimethylpyrimidin-4-yl)imino-4-(trifluoromethyl)benzenecarboximidamide
CID 72512777
2-[(E)-C-(4-chlorobenzoyl)-N-(4-methylanilino)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958405
4-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzoate
CID 7744968
2-[(E)-N-(4-acetylanilino)-C-(4-chlorobenzoyl)carbonimidoyl]-4-methyl-1H-pyrimidin-6-one
CID 135958505
N-(1H-benzimidazol-2-ylimino)-N'-(2,4,6-trinitroanilino)benzenecarboximidamide
CID 136904746
2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1-(4-phenoxyphenyl)guanidine
CID 135504526
4-methyl-2-[(1S)-2-oxo-1,2-diphenylethyl]sulfanyl-1H-pyrimidin-6-one
CID 135585315
N-[2-methoxy-4-[3-methoxy-4-[[N-(4-nitroanilino)-C-phenylcarbonimidoyl]diazenyl]phenyl]phenyl]imino-N'-(4-nitroanilino)benzenecarboximidamide
CID 4066202
2-[(2E)-2-[(E)-1,3-diphenylbut-2-enylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136795191

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate?
The IUPAC name of 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate (CID 135554596) is 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate is Cc1cc(=O)[nH]c(/N=N/C(=NNc2ccc(C(=O)[O-])cc2)c2ccccc2)n1.
What is the InChIKey of 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate?
The InChIKey is LBIKTJWFJJVLLM-ZUWJXVMFSA-M. The full InChI is InChI=1S/C19H16N6O3/c1-12-11-16(26)21-19(20-12)25-24-17(13-5-3-2-4-6-13)23-22-15-9-7-14(8-10-15)18(27)28/h2-11,22H,1H3,(H,27,28)(H,20,21,26)/p-1/b23-17?,25-24+.
What are the key properties of 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate?
4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate has a molecular weight of 375.37 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)diazenyl]-phenylmethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 135554596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).