2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide

C33H26N6O4 — CID 168572641

IUPAC2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26N6O4/c1-42-29-19-23(21-35-38-33-36-31(24-11-5-2-6-12-24)27(20-34)32(41)37-33)17-18-28(29)43-22-30(40)39(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,21H,22H2,1H3,(H2,36,37,38,41)
InChIKeyDZVXYLONKOEEII-UHFFFAOYSA-N
MW570.61 g/mol
LogP5.51
Rot. Bonds10

About 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide

2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide (PubChem CID 168572641) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
PubChem CID168572641
Molecular FormulaC33H26N6O4
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC Name2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H26N6O4/c1-42-29-19-23(21-35-38-33-36-31(24-11-5-2-6-12-24)27(20-34)32(41)37-33)17-18-28(29)43-22-30(40)39(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,21H,22H2,1H3,(H2,36,37,38,41)
InChIKeyDZVXYLONKOEEII-UHFFFAOYSA-N
XLogP5.51
TPSA132.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572642
2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573308
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetamide
CID 168572598
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 168572878
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-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572787
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573733

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The IUPAC name of 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide (CID 168572641) is 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The canonical SMILES for 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide is COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The InChIKey is DZVXYLONKOEEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O4/c1-42-29-19-23(21-35-38-33-36-31(24-11-5-2-6-12-24)27(20-34)32(41)37-33)17-18-28(29)43-22-30(40)39(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-19,21H,22H2,1H3,(H2,36,37,38,41).
What are the key properties of 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide has a molecular weight of 570.61 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide is sourced from PubChem (CID 168572641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).