2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H13FN6O3 — CID 168572101

IUPAC2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1c([N+](=O)[O-])ccc(F)c1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13FN6O3/c1-11-14(15(20)7-8-16(11)26(28)29)10-22-25-19-23-17(12-5-3-2-4-6-12)13(9-21)18(27)24-19/h2-8,10H,1H3,(H2,23,24,25,27)
InChIKeyMISLIICLQGQLEG-UHFFFAOYSA-N
MW392.35 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572101) has the molecular formula C19H13FN6O3 and a molecular weight of 392.35 g/mol. Its IUPAC name is 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572101
Molecular FormulaC19H13FN6O3
Molecular Weight392.35 g/mol
Exact Mass392.10
IUPAC Name2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1c([N+](=O)[O-])ccc(F)c1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C19H13FN6O3/c1-11-14(15(20)7-8-16(11)26(28)29)10-22-25-19-23-17(12-5-3-2-4-6-12)13(9-21)18(27)24-19/h2-8,10H,1H3,(H2,23,24,25,27)
InChIKeyMISLIICLQGQLEG-UHFFFAOYSA-N
XLogP3.11
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyano-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572734
2-[2-[(2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570872
2-[2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570876
2-[2-[(3,6-dichloro-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571550
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[2-(bromomethyl)-6-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571762
2-[2-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573661
2-[2-[(3-butoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572362
2-[2-[(3-chloro-2,4,6-trifluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573669
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571743
2-[2-[(5-chloro-2-hydroxy-4-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570874

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572101) is 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1c([N+](=O)[O-])ccc(F)c1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is MISLIICLQGQLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6O3/c1-11-14(15(20)7-8-16(11)26(28)29)10-22-25-19-23-17(12-5-3-2-4-6-12)13(9-21)18(27)24-19/h2-8,10H,1H3,(H2,23,24,25,27).
What are the key properties of 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 392.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluoro-2-methyl-3-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).