2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C23H15N7O4 — CID 168571844

IUPAC2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C23H15N7O4/c24-13-18-20(16-5-2-1-3-6-16)27-23(28-21(18)31)29-26-14-15-8-10-17(11-9-15)34-22-19(30(32)33)7-4-12-25-22/h1-12,14H,(H2,27,28,29,31)
InChIKeySKSBQLSWQUNBCV-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571844) has the molecular formula C23H15N7O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571844
Molecular FormulaC23H15N7O4
Molecular Weight453.42 g/mol
Exact Mass453.12
IUPAC Name2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C23H15N7O4/c24-13-18-20(16-5-2-1-3-6-16)27-23(28-21(18)31)29-26-14-15-8-10-17(11-9-15)34-22-19(30(32)33)7-4-12-25-22/h1-12,14H,(H2,27,28,29,31)
InChIKeySKSBQLSWQUNBCV-UHFFFAOYSA-N
XLogP3.85
TPSA159.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572787
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518
2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571419
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571933
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
6-oxo-4-phenyl-2-[2-[(3-pyrazin-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571993
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168572899
2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571653

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571844) is 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is SKSBQLSWQUNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7O4/c24-13-18-20(16-5-2-1-3-6-16)27-23(28-21(18)31)29-26-14-15-8-10-17(11-9-15)34-22-19(30(32)33)7-4-12-25-22/h1-12,14H,(H2,27,28,29,31).
What are the key properties of 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 453.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).