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

C22H20FN5O4 — CID 83281267

IUPAC[4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCC1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20FN5O4/c1-15-13-26(8-9-27(15)22(29)16-4-2-6-18(10-16)28(30)31)20-12-21(25-14-24-20)32-19-7-3-5-17(23)11-19/h2-7,10-12,14-15H,8-9,13H2,1H3
InChIKeySMRQCAKLZLRNOZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.67
Rot. Bonds5

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

[4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 83281267) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID83281267
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name[4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
SMILESCC1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20FN5O4/c1-15-13-26(8-9-27(15)22(29)16-4-2-6-18(10-16)28(30)31)20-12-21(25-14-24-20)32-19-7-3-5-17(23)11-19/h2-7,10-12,14-15H,8-9,13H2,1H3
InChIKeySMRQCAKLZLRNOZ-UHFFFAOYSA-N
XLogP3.67
TPSA101.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.67
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-Methyl-3-[[6-(methylamino)-4-pyrimidinyl]oxy]-N-[3-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide
CID 134812827
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 91183030
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 44275718
(4-Methoxy-3-nitrophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1247594
(2-Fluorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134796048
(4-Fluorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 134800150
N-benzyl-1-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 137655482
N-methyl-N-[3-(4-nitrophenoxy)propyl]-2-phenacylpyrimidine-5-carboxamide
CID 168294498
(4-Fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone
CID 58216340
(2,6-Difluorophenyl)(4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl)methanone
CID 42473437
(2,6-Difluorophenyl)(4-(2-methyl-6-(p-tolyloxy)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 42473509
(4-(2-Fluorophenyl)piperazin-1-yl)(1-(6-phenoxypyrimidin-4-yl)piperidin-4-yl)methanone
CID 49663936

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone (CID 83281267) is [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone is CC1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is SMRQCAKLZLRNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-15-13-26(8-9-27(15)22(29)16-4-2-6-18(10-16)28(30)31)20-12-21(25-14-24-20)32-19-7-3-5-17(23)11-19/h2-7,10-12,14-15H,8-9,13H2,1H3.
What are the key properties of [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 437.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 83281267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).