2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide

C22H21ClN6O3 — CID 121032316

IUPAC2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1
InChIInChI=1S/C22H21ClN6O3/c1-14-12-20(28-10-2-3-11-28)27-22(24-14)26-16-6-4-15(5-7-16)25-21(30)18-9-8-17(29(31)32)13-19(18)23/h4-9,12-13H,2-3,10-11H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyPOXOHXJSLJNZJZ-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.94
Rot. Bonds6

About 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide

2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 121032316) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID121032316
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1
InChIInChI=1S/C22H21ClN6O3/c1-14-12-20(28-10-2-3-11-28)27-22(24-14)26-16-6-4-15(5-7-16)25-21(30)18-9-8-17(29(31)32)13-19(18)23/h4-9,12-13H,2-3,10-11H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyPOXOHXJSLJNZJZ-UHFFFAOYSA-N
XLogP4.94
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide 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

2-chloro-4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032340
2,5-dichloro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 121032327
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
5-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122287856
N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]cyclopentanecarboxamide
CID 18566685
4-fluoro-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 27478347
1-methyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287532
2-(4-chlorophenyl)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 56922137
1-(3-chlorophenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
CID 27478215
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]furan-2-carboxamide
CID 44522249
1-methyl-N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-6-oxopyridazine-3-carboxamide
CID 122287784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide (CID 121032316) is 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1.
What is the InChIKey of 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is POXOHXJSLJNZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-14-12-20(28-10-2-3-11-28)27-22(24-14)26-16-6-4-15(5-7-16)25-21(30)18-9-8-17(29(31)32)13-19(18)23/h4-9,12-13H,2-3,10-11H2,1H3,(H,25,30)(H,24,26,27).
What are the key properties of 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide?
2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 452.90 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 121032316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).