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

C28H23BrN6O5 — CID 168572599

IUPAC2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1c(Br)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C28H23BrN6O5/c1-38-22-11-7-6-10-21(22)32-24(36)16-40-26-20(29)12-17(13-23(26)39-2)15-31-35-28-33-25(18-8-4-3-5-9-18)19(14-30)27(37)34-28/h3-13,15H,16H2,1-2H3,(H,32,36)(H2,33,34,35,37)
InChIKeyDVNNSMIEROJEAV-UHFFFAOYSA-N
MW603.43 g/mol
LogP4.55
Rot. Bonds10

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

2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide (PubChem CID 168572599) has the molecular formula C28H23BrN6O5 and a molecular weight of 603.43 g/mol. Its IUPAC name is 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
PubChem CID168572599
Molecular FormulaC28H23BrN6O5
Molecular Weight603.43 g/mol
Exact Mass602.09
IUPAC Name2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)COc1c(Br)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC
InChIInChI=1S/C28H23BrN6O5/c1-38-22-11-7-6-10-21(22)32-24(36)16-40-26-20(29)12-17(13-23(26)39-2)15-31-35-28-33-25(18-8-4-3-5-9-18)19(14-30)27(37)34-28/h3-13,15H,16H2,1-2H3,(H,32,36)(H2,33,34,35,37)
InChIKeyDVNNSMIEROJEAV-UHFFFAOYSA-N
XLogP4.55
TPSA150.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.43
LogP ≤ 54.55
H-Bond Donors ≤ 53
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetamide
CID 168572598
2-[2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573034
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 168572521
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 168572612
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572642
2-[4-bromo-2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 168572510
2-[2-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573220
2-[2-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573241
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168572641
2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572579
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide (CID 168572599) is 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)COc1c(Br)cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
The InChIKey is DVNNSMIEROJEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O5/c1-38-22-11-7-6-10-21(22)32-24(36)16-40-26-20(29)12-17(13-23(26)39-2)15-31-35-28-33-25(18-8-4-3-5-9-18)19(14-30)27(37)34-28/h3-13,15H,16H2,1-2H3,(H,32,36)(H2,33,34,35,37).
What are the key properties of 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide?
2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide has a molecular weight of 603.43 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 168572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).