N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide

C25H25Cl2N5O — CID 11477201

IUPACN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C25H25Cl2N5O/c26-21-5-3-6-22(23(21)27)32-17-15-31(16-18-32)14-2-1-11-30-25(33)20-9-7-19(8-10-20)24-28-12-4-13-29-24/h1-10,12-13H,11,14-18H2,(H,30,33)/b2-1+
InChIKeyHMFMXNMQUZMGQI-OWOJBTEDSA-N
MW482.42 g/mol
LogP4.56
Rot. Bonds7

About N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide

N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide (PubChem CID 11477201) has the molecular formula C25H25Cl2N5O and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide
PubChem CID11477201
Molecular FormulaC25H25Cl2N5O
Molecular Weight482.42 g/mol
Exact Mass481.14
IUPAC NameN-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide
SMILESO=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C25H25Cl2N5O/c26-21-5-3-6-22(23(21)27)32-17-15-31(16-18-32)14-2-1-11-30-25(33)20-9-7-19(8-10-20)24-28-12-4-13-29-24/h1-10,12-13H,11,14-18H2,(H,30,33)/b2-1+
InChIKeyHMFMXNMQUZMGQI-OWOJBTEDSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide 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

N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-4-(pyridin-2-yl)benzamide
CID 9826580
PG-01037
CID 11477180
2,4-Bisanilinopyrimidine, 10
CID 44139710
Bisanilinopyrimidine, 6p
CID 70702144
Bisanilinopyrimidine, 9l
CID 70702159
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
6-(2,6-Dichlorophenyl)-8-methyl-2-(pyridin-3-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327887
3-(2,6-Dichlorophenyl)-1-methyl-7-{[3-(4-methylpiperazin-1-yl)propyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328707
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-methylpiperazin-1-yl)butyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328708
3-(2,6-Dichlorophenyl)-1-methyl-7-{[5-(4-methylpiperazin-1-yl)pentyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328709
Bisanilinopyrimidine, 9a
CID 70702148
Bisanilinopyrimidine, 9b
CID 70702149

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide?
The IUPAC name of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide (CID 11477201) is N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide.
What is the SMILES notation for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide?
The canonical SMILES for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide is O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide?
The InChIKey is HMFMXNMQUZMGQI-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H25Cl2N5O/c26-21-5-3-6-22(23(21)27)32-17-15-31(16-18-32)14-2-1-11-30-25(33)20-9-7-19(8-10-20)24-28-12-4-13-29-24/h1-10,12-13H,11,14-18H2,(H,30,33)/b2-1+.
What are the key properties of N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide?
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide has a molecular weight of 482.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-4-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 11477201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).