[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone

C22H19ClFN5O4 — CID 93296764

IUPAC[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1CN(c2cc(Oc3ccc(F)cc3Cl)ncn2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19ClFN5O4/c1-14-12-27(8-9-28(14)22(30)15-2-5-17(6-3-15)29(31)32)20-11-21(26-13-25-20)33-19-7-4-16(24)10-18(19)23/h2-7,10-11,13-14H,8-9,12H2,1H3/t14-/m0/s1
InChIKeyFVTKQJJBNGAHFH-AWEZNQCLSA-N
MW471.88 g/mol
LogP4.32
Rot. Bonds5

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

[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 93296764) has the molecular formula C22H19ClFN5O4 and a molecular weight of 471.88 g/mol. Its IUPAC name is [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID93296764
Molecular FormulaC22H19ClFN5O4
Molecular Weight471.88 g/mol
Exact Mass471.11
IUPAC Name[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
SMILESC[C@H]1CN(c2cc(Oc3ccc(F)cc3Cl)ncn2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H19ClFN5O4/c1-14-12-27(8-9-28(14)22(30)15-2-5-17(6-3-15)29(31)32)20-11-21(26-13-25-20)33-19-7-4-16(24)10-18(19)23/h2-7,10-11,13-14H,8-9,12H2,1H3/t14-/m0/s1
InChIKeyFVTKQJJBNGAHFH-AWEZNQCLSA-N
XLogP4.32
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.32
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

[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
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 93296770
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 83288832
(4-fluorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 42807364
[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93340686
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
[(2R)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296537
[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 83286913
(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292170
(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
CID 93296768

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone (CID 93296764) is [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone is C[C@H]1CN(c2cc(Oc3ccc(F)cc3Cl)ncn2)CCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is FVTKQJJBNGAHFH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClFN5O4/c1-14-12-27(8-9-28(14)22(30)15-2-5-17(6-3-15)29(31)32)20-11-21(26-13-25-20)33-19-7-4-16(24)10-18(19)23/h2-7,10-11,13-14H,8-9,12H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone?
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 471.88 g/mol, XLogP of 4.32, 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-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 93296764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).