[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

C21H25BrN6O3 — CID 46454720

IUPAC[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCN(c4ncc(Br)cn4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25BrN6O3/c1-15-4-6-25(7-5-15)18-3-2-16(12-19(18)28(30)31)20(29)26-8-10-27(11-9-26)21-23-13-17(22)14-24-21/h2-3,12-15H,4-11H2,1H3
InChIKeyWLTMNIWNUJZUCO-UHFFFAOYSA-N
MW489.37 g/mol
LogP3.35
Rot. Bonds4

About [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone

[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (PubChem CID 46454720) has the molecular formula C21H25BrN6O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
PubChem CID46454720
Molecular FormulaC21H25BrN6O3
Molecular Weight489.37 g/mol
Exact Mass488.12
IUPAC Name[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCN(c4ncc(Br)cn4)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25BrN6O3/c1-15-4-6-25(7-5-15)18-3-2-16(12-19(18)28(30)31)20(29)26-8-10-27(11-9-26)21-23-13-17(22)14-24-21/h2-3,12-15H,4-11H2,1H3
InChIKeyWLTMNIWNUJZUCO-UHFFFAOYSA-N
XLogP3.35
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.35
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-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27231943
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 4805729
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17098689
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidin-4-yl]methanone
CID 25482351
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The IUPAC name of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone (CID 46454720) is [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The canonical SMILES for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is CC1CCN(c2ccc(C(=O)N3CCN(c4ncc(Br)cn4)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
The InChIKey is WLTMNIWNUJZUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6O3/c1-15-4-6-25(7-5-15)18-3-2-16(12-19(18)28(30)31)20(29)26-8-10-27(11-9-26)21-23-13-17(22)14-24-21/h2-3,12-15H,4-11H2,1H3.
What are the key properties of [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone?
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone has a molecular weight of 489.37 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone is sourced from PubChem (CID 46454720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).