(4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone

C25H25FN4O4 — CID 58216340

IUPAC(4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone
SMILESCCCC1CCN(c2ncnc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C25H25FN4O4/c1-2-3-17-12-14-29(15-13-17)24-22(30(32)33)25(28-16-27-24)34-21-10-6-19(7-11-21)23(31)18-4-8-20(26)9-5-18/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyPRVOXPXGDGNOJK-UHFFFAOYSA-N
MW464.50 g/mol
LogP5.56
Rot. Bonds8

About (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone

(4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone (PubChem CID 58216340) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone
PubChem CID58216340
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name(4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone
SMILESCCCC1CCN(c2ncnc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C25H25FN4O4/c1-2-3-17-12-14-29(15-13-17)24-22(30(32)33)25(28-16-27-24)34-21-10-6-19(7-11-21)23(31)18-4-8-20(26)9-5-18/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyPRVOXPXGDGNOJK-UHFFFAOYSA-N
XLogP5.56
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 55.56
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

1-{2-[(6-Amino-5-nitropyrimidin-4-yl)oxy]phenyl}ethanone
CID 2959578
1-{6-[4-(2-Methoxycarbonyl-acetyl)-phenoxy]-5-nitro-pyrimidin-4-yl}-piperidine-4-carboxylic acid ethyl ester
CID 3710394
1-[4-(6-Amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
1-{5-Nitro-6-[4-(3-oxo-butyl)-phenoxy]-pyrimidin-4-yl}-piperidine-4-carboxylic acid ethyl ester
CID 10094886
Ethyl 1-[5-nitro-6-(4-propanoylphenoxy)pyrimidin-4-yl]piperidine-4-carboxylate
CID 10002675
Ethyl 1-[6-[4-(2-methoxyethyl)phenoxy]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 10252108
1-{4-[(6-Amino-5-nitro-4-pyrimidinyl)oxy]-3-methoxyphenyl}ethanone
CID 2960187
Methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate
CID 5094735
1-{4-[(5-Amino-6-{[(4-fluorophenyl)methyl](methyl)amino}-2-methylpyrimidin-4-YL)oxy]phenyl}ethan-1-one
CID 83275944
1-(4-{[5-Amino-2-methyl-6-(piperidin-1-YL)pyrimidin-4-YL]oxy}phenyl)ethan-1-one
CID 83275947
4-(3-Fluorophenoxy)-6-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-YL]pyrimidine
CID 83281267
4-(4-Fluoro-2-methylphenoxy)-6-[3-methyl-4-(4-nitrobenzoyl)piperazin-1-YL]pyrimidine
CID 83287339

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone (CID 58216340) is (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone is CCCC1CCN(c2ncnc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone?
The InChIKey is PRVOXPXGDGNOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-2-3-17-12-14-29(15-13-17)24-22(30(32)33)25(28-16-27-24)34-21-10-6-19(7-11-21)23(31)18-4-8-20(26)9-5-18/h4-11,16-17H,2-3,12-15H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone?
(4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone has a molecular weight of 464.50 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[5-nitro-6-(4-propylpiperidin-1-yl)pyrimidin-4-yl]oxyphenyl]methanone is sourced from PubChem (CID 58216340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).