2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide

C10H10BrN3 — CID 12629383

IUPAC2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide
SMILESC[n+]1ccc(-c2ncccn2)cc1.[Br-]
InChIInChI=1S/C10H10N3.BrH/c1-13-7-3-9(4-8-13)10-11-5-2-6-12-10;/h2-8H,1H3;1H/q+1;/p-1
InChIKeyQUUCXCNLHKRGEE-UHFFFAOYSA-M
MW252.12 g/mol
LogP-2.03
Rot. Bonds1

About 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide

2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide (PubChem CID 12629383) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide.

Molecular Properties

Compound Name2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide
PubChem CID12629383
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide
SMILESC[n+]1ccc(-c2ncccn2)cc1.[Br-]
InChIInChI=1S/C10H10N3.BrH/c1-13-7-3-9(4-8-13)10-11-5-2-6-12-10;/h2-8H,1H3;1H/q+1;/p-1
InChIKeyQUUCXCNLHKRGEE-UHFFFAOYSA-M
XLogP-2.03
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide?
The IUPAC name of 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide (CID 12629383) is 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide.
What is the SMILES notation for 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide?
The canonical SMILES for 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide is C[n+]1ccc(-c2ncccn2)cc1.[Br-].
What is the InChIKey of 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide?
The InChIKey is QUUCXCNLHKRGEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N3.BrH/c1-13-7-3-9(4-8-13)10-11-5-2-6-12-10;/h2-8H,1H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide?
2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide has a molecular weight of 252.12 g/mol, XLogP of -2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyridin-1-ium-4-yl)pyrimidine bromide is sourced from PubChem (CID 12629383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).