2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C22H20Cl2N6O — CID 168570746

IUPAC2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(N(CCCl)CCCl)cc2)[nH]c1=O
InChIInChI=1S/C22H20Cl2N6O/c23-10-12-30(13-11-24)18-8-6-16(7-9-18)15-26-29-22-27-20(17-4-2-1-3-5-17)19(14-25)21(31)28-22/h1-9,15H,10-13H2,(H2,27,28,29,31)
InChIKeyPRJGFAZCDWANMK-UHFFFAOYSA-N
MW455.35 g/mol
LogP4.04
Rot. Bonds9

About 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570746) has the molecular formula C22H20Cl2N6O and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570746
Molecular FormulaC22H20Cl2N6O
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Name2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(N(CCCl)CCCl)cc2)[nH]c1=O
InChIInChI=1S/C22H20Cl2N6O/c23-10-12-30(13-11-24)18-8-6-16(7-9-18)15-26-29-22-27-20(17-4-2-1-3-5-17)19(14-25)21(31)28-22/h1-9,15H,10-13H2,(H2,27,28,29,31)
InChIKeyPRJGFAZCDWANMK-UHFFFAOYSA-N
XLogP4.04
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[bis(2-chloroethyl)amino]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-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 168572899
6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573550
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969
2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572039
2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214
2-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573393
6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570932
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570746) is 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(N(CCCl)CCCl)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is PRJGFAZCDWANMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O/c23-10-12-30(13-11-24)18-8-6-16(7-9-18)15-26-29-22-27-20(17-4-2-1-3-5-17)19(14-25)21(31)28-22/h1-9,15H,10-13H2,(H2,27,28,29,31).
What are the key properties of 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 455.35 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).