2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C23H21N5O3 — CID 168571933

IUPAC2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC3CCOCC3)cc2)[nH]c1=O
InChIInChI=1S/C23H21N5O3/c24-14-20-21(17-4-2-1-3-5-17)26-23(27-22(20)29)28-25-15-16-6-8-18(9-7-16)31-19-10-12-30-13-11-19/h1-9,15,19H,10-13H2,(H2,26,27,28,29)
InChIKeyMBHXYMQSYZTWDO-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571933) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571933
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC3CCOCC3)cc2)[nH]c1=O
InChIInChI=1S/C23H21N5O3/c24-14-20-21(17-4-2-1-3-5-17)26-23(27-22(20)29)28-25-15-16-6-8-18(9-7-16)31-19-10-12-30-13-11-19/h1-9,15,19H,10-13H2,(H2,26,27,28,29)
InChIKeyMBHXYMQSYZTWDO-UHFFFAOYSA-N
XLogP3.31
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
2-[2-[(4-cyclopentyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570822
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168572899
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135535697
2-[2-[[4-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[4-(hexoxymethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571268
2-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573393
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571933) is 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC3CCOCC3)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is MBHXYMQSYZTWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c24-14-20-21(17-4-2-1-3-5-17)26-23(27-22(20)29)28-25-15-16-6-8-18(9-7-16)31-19-10-12-30-13-11-19/h1-9,15,19H,10-13H2,(H2,26,27,28,29).
What are the key properties of 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 415.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).