N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane

C₁₄H₁₇BrN₄O₂ — CID 145168750

About N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane

N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane (PubChem CID 145168750) has the molecular formula C₁₄H₁₇BrN₄O₂ and a molecular weight of 353.22 g/mol. Its IUPAC name is N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane
• PubChem CID: 145168750
• Molecular Formula: C₁₄H₁₇BrN₄O₂
• Molecular Weight: 353.22 g/mol
• Exact Mass: 352.05
• IUPAC Name: N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane
• SMILES: CC.Cc1cnc(Nc2c(C)cc(Br)cc2[N+](=O)[O-])nc1
• InChI: InChI=1S/C12H11BrN4O2.C2H6/c1-7-5-14-12(15-6-7)16-11-8(2)3-9(13)4-10(11)17(18)19;1-2/h3-6H,1-2H3,(H,14,15,16);1-2H3
• InChIKey: UDCBGYIOKWXTOW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 80.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.22
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?

The IUPAC name of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane (CID 145168750) is N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane.

What is the SMILES notation for N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?

The canonical SMILES for N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane is CC.Cc1cnc(Nc2c(C)cc(Br)cc2[N+](=O)[O-])nc1.

What is the InChIKey of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?

The InChIKey is UDCBGYIOKWXTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2.C2H6/c1-7-5-14-12(15-6-7)16-11-8(2)3-9(13)4-10(11)17(18)19;1-2/h3-6H,1-2H3,(H,14,15,16);1-2H3.

What are the key properties of N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane?

N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane has a molecular weight of 353.22 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methyl-6-nitrophenyl)-5-methylpyrimidin-2-amine;ethane is sourced from PubChem (CID 145168750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145168750 — identifiers, structure, computed properties (public domain)

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