tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate

C28H28N8O3 — CID 168571853

IUPACtert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2C#N)CC1
InChIInChI=1S/C28H28N8O3/c1-28(2,3)39-27(38)36-13-11-35(12-14-36)23-10-9-19(15-21(23)16-29)18-31-34-26-32-24(20-7-5-4-6-8-20)22(17-30)25(37)33-26/h4-10,15,18H,11-14H2,1-3H3,(H2,32,33,34,37)
InChIKeyQPUULOJUGCINQB-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate (PubChem CID 168571853) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
PubChem CID168571853
Molecular FormulaC28H28N8O3
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Nametert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2C#N)CC1
InChIInChI=1S/C28H28N8O3/c1-28(2,3)39-27(38)36-13-11-35(12-14-36)23-10-9-19(15-21(23)16-29)18-31-34-26-32-24(20-7-5-4-6-8-20)22(17-30)25(37)33-26/h4-10,15,18H,11-14H2,1-3H3,(H2,32,33,34,37)
InChIKeyQPUULOJUGCINQB-UHFFFAOYSA-N
XLogP3.68
TPSA150.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
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'}

Analyze tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate 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

tert-butyl 4-[2-cyano-4-[(phenylhydrazinylidene)methyl]phenyl]piperazine-1-carboxylate
CID 169384001
tert-butyl 4-[2-cyano-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate
CID 168577702
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-iodobenzoic acid
CID 168571701
2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570955
2-[2-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487
2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571942
6-oxo-4-phenyl-2-[2-[[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571688
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214
2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate (CID 168571853) is tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
The InChIKey is QPUULOJUGCINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-28(2,3)39-27(38)36-13-11-35(12-14-36)23-10-9-19(15-21(23)16-29)18-31-34-26-32-24(20-7-5-4-6-8-20)22(17-30)25(37)33-26/h4-10,15,18H,11-14H2,1-3H3,(H2,32,33,34,37).
What are the key properties of tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-cyano-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168571853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).