2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H17Cl2N5O2 — CID 168573297

IUPAC2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)[nH]c1=O
InChIInChI=1S/C25H17Cl2N5O2/c26-21-10-9-17(12-22(21)27)15-34-19-8-4-5-16(11-19)14-29-32-25-30-23(18-6-2-1-3-7-18)20(13-28)24(33)31-25/h1-12,14H,15H2,(H2,30,31,32,33)
InChIKeyLVCARCNBVFAPCO-UHFFFAOYSA-N
MW490.35 g/mol
LogP5.64
Rot. Bonds7

About 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573297) has the molecular formula C25H17Cl2N5O2 and a molecular weight of 490.35 g/mol. Its IUPAC name is 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573297
Molecular FormulaC25H17Cl2N5O2
Molecular Weight490.35 g/mol
Exact Mass489.08
IUPAC Name2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)[nH]c1=O
InChIInChI=1S/C25H17Cl2N5O2/c26-21-10-9-17(12-22(21)27)15-34-19-8-4-5-16(11-19)14-29-32-25-30-23(18-6-2-1-3-7-18)20(13-28)24(33)31-25/h1-12,14H,15H2,(H2,30,31,32,33)
InChIKeyLVCARCNBVFAPCO-UHFFFAOYSA-N
XLogP5.64
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 55.64
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

6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572872
6-oxo-4-phenyl-2-[2-[(3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573567
2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573573
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
6-oxo-4-phenyl-2-[2-[(3-pyrazin-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571993
[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 168572904
methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168571921
2-[2-[(4-hydroxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571552
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571129
ethyl 5-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]pentanoate
CID 168572676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573297) is 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)[nH]c1=O.
What is the InChIKey of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is LVCARCNBVFAPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N5O2/c26-21-10-9-17(12-22(21)27)15-34-19-8-4-5-16(11-19)14-29-32-25-30-23(18-6-2-1-3-7-18)20(13-28)24(33)31-25/h1-12,14H,15H2,(H2,30,31,32,33).
What are the key properties of 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 490.35 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).