[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

C21H17ClFN5O4 — CID 83290001

IUPAC[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1
InChIInChI=1S/C21H17ClFN5O4/c22-17-11-16(4-5-18(17)23)32-20-12-19(24-13-25-20)26-6-8-27(9-7-26)21(29)14-2-1-3-15(10-14)28(30)31/h1-5,10-13H,6-9H2
InChIKeyDUYKJUFZTMKLCU-UHFFFAOYSA-N
MW457.85 g/mol
LogP3.93
Rot. Bonds5

About [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 83290001) has the molecular formula C21H17ClFN5O4 and a molecular weight of 457.85 g/mol. Its IUPAC name is [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID83290001
Molecular FormulaC21H17ClFN5O4
Molecular Weight457.85 g/mol
Exact Mass457.10
IUPAC Name[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1
InChIInChI=1S/C21H17ClFN5O4/c22-17-11-16(4-5-18(17)23)32-20-12-19(24-13-25-20)26-6-8-27(9-7-26)21(29)14-2-1-3-15(10-14)28(30)31/h1-5,10-13H,6-9H2
InChIKeyDUYKJUFZTMKLCU-UHFFFAOYSA-N
XLogP3.93
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.93
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'}

Analyze [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)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

[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 83290449
(3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516584
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
2-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 83289948
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 1462180
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93340686
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
4-[4-fluoro-3-[4-(3-nitrobenzoyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one
CID 71598779

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 83290001) is [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CC1.
What is the InChIKey of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is DUYKJUFZTMKLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O4/c22-17-11-16(4-5-18(17)23)32-20-12-19(24-13-25-20)26-6-8-27(9-7-26)21(29)14-2-1-3-15(10-14)28(30)31/h1-5,10-13H,6-9H2.
What are the key properties of [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 457.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 83290001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).