[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone

C22H20ClN5O4 — CID 93296453

IUPAC[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESC[C@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20ClN5O4/c1-15-13-26(9-10-27(15)22(29)16-5-4-6-17(11-16)28(30)31)20-12-21(25-14-24-20)32-19-8-3-2-7-18(19)23/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m0/s1
InChIKeyPPKHUYITELXQKM-HNNXBMFYSA-N
MW453.89 g/mol
LogP4.18
Rot. Bonds5

About [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone

[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 93296453) has the molecular formula C22H20ClN5O4 and a molecular weight of 453.89 g/mol. Its IUPAC name is [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID93296453
Molecular FormulaC22H20ClN5O4
Molecular Weight453.89 g/mol
Exact Mass453.12
IUPAC Name[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESC[C@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20ClN5O4/c1-15-13-26(9-10-27(15)22(29)16-5-4-6-17(11-16)28(30)31)20-12-21(25-14-24-20)32-19-8-3-2-7-18(19)23/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m0/s1
InChIKeyPPKHUYITELXQKM-HNNXBMFYSA-N
XLogP4.18
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.18
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93340686
[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 83286913
[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296537
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 93296764
1-[4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-methoxyethanone
CID 83283868
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 93296770
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 83287339
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113
4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 83281259
(2R)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-N-cyclohexyl-2-methylpiperazine-1-carboxamide
CID 93296682
(3-chlorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83286902

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone (CID 93296453) is [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone is C[C@H]1CN(c2cc(Oc3ccccc3Cl)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is PPKHUYITELXQKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClN5O4/c1-15-13-26(9-10-27(15)22(29)16-5-4-6-17(11-16)28(30)31)20-12-21(25-14-24-20)32-19-8-3-2-7-18(19)23/h2-8,11-12,14-15H,9-10,13H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 453.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 93296453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).