2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H12BrF2N5O2 — CID 168572220

IUPAC2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(F)F)c(Br)c2)[nH]c1=O
InChIInChI=1S/C19H12BrF2N5O2/c20-14-8-11(6-7-15(14)29-18(21)22)10-24-27-19-25-16(12-4-2-1-3-5-12)13(9-23)17(28)26-19/h1-8,10,18H,(H2,25,26,27,28)
InChIKeyYQFQSZQCJHOMKI-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.12
Rot. Bonds6

About 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572220) has the molecular formula C19H12BrF2N5O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572220
Molecular FormulaC19H12BrF2N5O2
Molecular Weight460.24 g/mol
Exact Mass459.01
IUPAC Name2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(F)F)c(Br)c2)[nH]c1=O
InChIInChI=1S/C19H12BrF2N5O2/c20-14-8-11(6-7-15(14)29-18(21)22)10-24-27-19-25-16(12-4-2-1-3-5-12)13(9-23)17(28)26-19/h1-8,10,18H,(H2,25,26,27,28)
InChIKeyYQFQSZQCJHOMKI-UHFFFAOYSA-N
XLogP4.12
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214
2-[2-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572183
6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571688
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573084
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
2-[2-[[3-[[di(propan-2-yl)amino]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572820
2-[2-[(6-bromo-2-fluoro-3-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572094
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572220) is 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(F)F)c(Br)c2)[nH]c1=O.
What is the InChIKey of 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YQFQSZQCJHOMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N5O2/c20-14-8-11(6-7-15(14)29-18(21)22)10-24-27-19-25-16(12-4-2-1-3-5-12)13(9-23)17(28)26-19/h1-8,10,18H,(H2,25,26,27,28).
What are the key properties of 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 460.24 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).