2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C22H22N6O2 — CID 168573573

IUPAC2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCN(C)CCOc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C22H22N6O2/c1-28(2)11-12-30-18-10-6-7-16(13-18)15-24-27-22-25-20(17-8-4-3-5-9-17)19(14-23)21(29)26-22/h3-10,13,15H,11-12H2,1-2H3,(H2,25,26,27,29)
InChIKeyGTISJMCNYXCUKR-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.69
Rot. Bonds8

About 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573573) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573573
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCN(C)CCOc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C22H22N6O2/c1-28(2)11-12-30-18-10-6-7-16(13-18)15-24-27-22-25-20(17-8-4-3-5-9-17)19(14-23)21(29)26-22/h3-10,13,15H,11-12H2,1-2H3,(H2,25,26,27,29)
InChIKeyGTISJMCNYXCUKR-UHFFFAOYSA-N
XLogP2.69
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.69
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'}

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Related Compounds

6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021
6-oxo-4-phenyl-2-[2-[(3-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573567
6-oxo-4-phenyl-2-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570803
methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168571921
ethyl 5-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]pentanoate
CID 168572676
2-[2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573297
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[3-(4-fluorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573460
2-[2-[[3-(4-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570946
6-oxo-4-phenyl-2-[2-[(3-pyrazin-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571993
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[[3,5-di(propan-2-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573084

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573573) is 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CN(C)CCOc1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is GTISJMCNYXCUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-28(2)11-12-30-18-10-6-7-16(13-18)15-24-27-22-25-20(17-8-4-3-5-9-17)19(14-23)21(29)26-22/h3-10,13,15H,11-12H2,1-2H3,(H2,25,26,27,29).
What are the key properties of 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[2-(dimethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).