5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine

C15H16BrN5O3 — CID 133344618

IUPAC5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
SMILESCOc1nc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)ncc1Br
InChIInChI=1S/C15H16BrN5O3/c1-24-14-11(16)10-17-15(18-14)20-8-6-19(7-9-20)12-4-2-3-5-13(12)21(22)23/h2-5,10H,6-9H2,1H3
InChIKeyBAMWNNJFLZTICC-UHFFFAOYSA-N
MW394.23 g/mol
LogP2.48
Rot. Bonds4

About 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine

5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine (PubChem CID 133344618) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
PubChem CID133344618
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Name5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
SMILESCOc1nc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)ncc1Br
InChIInChI=1S/C15H16BrN5O3/c1-24-14-11(16)10-17-15(18-14)20-8-6-19(7-9-20)12-4-2-3-5-13(12)21(22)23/h2-5,10H,6-9H2,1H3
InChIKeyBAMWNNJFLZTICC-UHFFFAOYSA-N
XLogP2.48
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 52.48
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

N-[(2R)-butan-2-yl]-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 93323873
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-(6-fluoro-2-pyridinyl)-4-(2-nitrophenyl)piperazine
CID 60579272
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
CID 106999148
5-bromo-4-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 103738856
3-(5-bromo-4-methoxypyrimidin-2-yl)-3-azaspiro[5.5]undecane
CID 106998896
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine (CID 133344618) is 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine is COc1nc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine?
The InChIKey is BAMWNNJFLZTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-24-14-11(16)10-17-15(18-14)20-8-6-19(7-9-20)12-4-2-3-5-13(12)21(22)23/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine?
5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine has a molecular weight of 394.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 133344618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).