2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile

C30H22ClN7O4 — CID 168572448

IUPAC2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
SMILESCCOc1cc(C=NNc2nc(O)c(C#N)c(-c3ccccc3)n2)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C30H22ClN7O4/c1-2-41-24-15-19(17-33-37-30-35-27(20-9-5-3-6-10-20)22(16-32)28(39)36-30)13-14-23(24)42-25-18-34-38(29(40)26(25)31)21-11-7-4-8-12-21/h3-15,17-18H,2H2,1H3,(H2,35,36,37,39)
InChIKeyZKXQIFWEPTVPOR-UHFFFAOYSA-N
MW580.00 g/mol
LogP5.56
Rot. Bonds9

About 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile

2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile (PubChem CID 168572448) has the molecular formula C30H22ClN7O4 and a molecular weight of 580.00 g/mol. Its IUPAC name is 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
PubChem CID168572448
Molecular FormulaC30H22ClN7O4
Molecular Weight580.00 g/mol
Exact Mass579.14
IUPAC Name2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
SMILESCCOc1cc(C=NNc2nc(O)c(C#N)c(-c3ccccc3)n2)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C30H22ClN7O4/c1-2-41-24-15-19(17-33-37-30-35-27(20-9-5-3-6-10-20)22(16-32)28(39)36-30)13-14-23(24)42-25-18-34-38(29(40)26(25)31)21-11-7-4-8-12-21/h3-15,17-18H,2H2,1H3,(H2,35,36,37,39)
InChIKeyZKXQIFWEPTVPOR-UHFFFAOYSA-N
XLogP5.56
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.00
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[(2Z)-2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787505
4-chloro-5-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 110512634
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572872
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 136787528
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572871
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 110512606
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
ethyl 6-amino-4-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392208
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[2-[(4-cyclopentyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570822
4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 168572878

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile (CID 168572448) is 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile is CCOc1cc(C=NNc2nc(O)c(C#N)c(-c3ccccc3)n2)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is ZKXQIFWEPTVPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClN7O4/c1-2-41-24-15-19(17-33-37-30-35-27(20-9-5-3-6-10-20)22(16-32)28(39)36-30)13-14-23(24)42-25-18-34-38(29(40)26(25)31)21-11-7-4-8-12-21/h3-15,17-18H,2H2,1H3,(H2,35,36,37,39).
What are the key properties of 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile?
2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 580.00 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)oxy-3-ethoxyphenyl]methylidene]hydrazinyl]-4-hydroxy-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 168572448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).