(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C21H18ClN5O3 — CID 90516601

IUPAC(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H18ClN5O3/c22-18-7-6-16(27(29)30)12-17(18)21(28)26-10-8-25(9-11-26)20-13-19(23-14-24-20)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2
InChIKeyLGAHCFRJCHYKRT-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.67
Rot. Bonds4

About (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 90516601) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID90516601
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C21H18ClN5O3/c22-18-7-6-16(27(29)30)12-17(18)21(28)26-10-8-25(9-11-26)20-13-19(23-14-24-20)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2
InChIKeyLGAHCFRJCHYKRT-UHFFFAOYSA-N
XLogP3.67
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone 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

(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
(2-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56724560
2-(4-nitrophenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 90516644
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108736723
(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626618
[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 56764803
(4-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516583
(4-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736706
(2-chloro-5-nitrophenyl)-[4-(2,5-dichlorophenyl)piperazin-1-yl]methanone
CID 165435939
4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 90516591
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
cyclopropyl-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516549

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 90516601) is (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is LGAHCFRJCHYKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-18-7-6-16(27(29)30)12-17(18)21(28)26-10-8-25(9-11-26)20-13-19(23-14-24-20)15-4-2-1-3-5-15/h1-7,12-14H,8-11H2.
What are the key properties of (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 423.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90516601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).