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

C21H16N6O7 — CID 168573183

IUPAC2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1OCC(=O)O
InChIInChI=1S/C21H16N6O7/c1-33-16-8-14(27(31)32)7-13(19(16)34-11-17(28)29)10-23-26-21-24-18(12-5-3-2-4-6-12)15(9-22)20(30)25-21/h2-8,10H,11H2,1H3,(H,28,29)(H2,24,25,26,30)
InChIKeyAKBXYXDNQVBWAP-UHFFFAOYSA-N
MW464.39 g/mol
LogP2.13
Rot. Bonds9

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

2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid (PubChem CID 168573183) has the molecular formula C21H16N6O7 and a molecular weight of 464.39 g/mol. Its IUPAC name is 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
PubChem CID168573183
Molecular FormulaC21H16N6O7
Molecular Weight464.39 g/mol
Exact Mass464.11
IUPAC Name2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid
SMILESCOc1cc([N+](=O)[O-])cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1OCC(=O)O
InChIInChI=1S/C21H16N6O7/c1-33-16-8-14(27(31)32)7-13(19(16)34-11-17(28)29)10-23-26-21-24-18(12-5-3-2-4-6-12)15(9-22)20(30)25-21/h2-8,10H,11H2,1H3,(H,28,29)(H2,24,25,26,30)
InChIKeyAKBXYXDNQVBWAP-UHFFFAOYSA-N
XLogP2.13
TPSA192.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-[[3-(chloromethyl)-2-hydroxy-5-nitrophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571635
2-[4-chloro-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 168573281
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetamide
CID 168572598
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 168572612
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168572521
2-[2-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-4-methoxyphenyl] methyl carbonate
CID 168572775
2-[2-[(2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570872
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid?
The IUPAC name of 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid (CID 168573183) is 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid is COc1cc([N+](=O)[O-])cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1OCC(=O)O.
What is the InChIKey of 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid?
The InChIKey is AKBXYXDNQVBWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O7/c1-33-16-8-14(27(31)32)7-13(19(16)34-11-17(28)29)10-23-26-21-24-18(12-5-3-2-4-6-12)15(9-22)20(30)25-21/h2-8,10H,11H2,1H3,(H,28,29)(H2,24,25,26,30).
What are the key properties of 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid?
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid has a molecular weight of 464.39 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenoxy]acetic acid is sourced from PubChem (CID 168573183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).