2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine

C16H17BrN4O2 — CID 133495971

IUPAC2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine
SMILESCc1cc(C2CCN(c3ncc([N+](=O)[O-])cn3)CC2)ccc1Br
InChIInChI=1S/C16H17BrN4O2/c1-11-8-13(2-3-15(11)17)12-4-6-20(7-5-12)16-18-9-14(10-19-16)21(22)23/h2-3,8-10,12H,4-7H2,1H3
InChIKeyRGPREJDFZIBRIF-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine

2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine (PubChem CID 133495971) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine
PubChem CID133495971
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine
SMILESCc1cc(C2CCN(c3ncc([N+](=O)[O-])cn3)CC2)ccc1Br
InChIInChI=1S/C16H17BrN4O2/c1-11-8-13(2-3-15(11)17)12-4-6-20(7-5-12)16-18-9-14(10-19-16)21(22)23/h2-3,8-10,12H,4-7H2,1H3
InChIKeyRGPREJDFZIBRIF-UHFFFAOYSA-N
XLogP3.84
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine?
The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine (CID 133495971) is 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine.
What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine?
The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine is Cc1cc(C2CCN(c3ncc([N+](=O)[O-])cn3)CC2)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine?
The InChIKey is RGPREJDFZIBRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-11-8-13(2-3-15(11)17)12-4-6-20(7-5-12)16-18-9-14(10-19-16)21(22)23/h2-3,8-10,12H,4-7H2,1H3.
What are the key properties of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine?
2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine has a molecular weight of 377.24 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-5-nitropyrimidine is sourced from PubChem (CID 133495971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).