2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide

C14H14Br2N3O- — CID 21233514

IUPAC2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide
SMILES[Br-].[H]/N=c1\nc(C)n(CC(=O)c2ccccc2)cc1CBr
InChIInChI=1S/C14H14BrN3O.BrH/c1-10-17-14(16)12(7-15)8-18(10)9-13(19)11-5-3-2-4-6-11;/h2-6,8,16H,7,9H2,1H3;1H/p-1/b16-14-;
InChIKeyYXZCKJVHNUIYLL-ULQCMBKMSA-M
MW400.09 g/mol
LogP-0.55
Rot. Bonds4

About 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide

2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide (PubChem CID 21233514) has the molecular formula C14H14Br2N3O- and a molecular weight of 400.09 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide
PubChem CID21233514
Molecular FormulaC14H14Br2N3O-
Molecular Weight400.09 g/mol
Exact Mass397.95
IUPAC Name2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide
SMILES[Br-].[H]/N=c1\nc(C)n(CC(=O)c2ccccc2)cc1CBr
InChIInChI=1S/C14H14BrN3O.BrH/c1-10-17-14(16)12(7-15)8-18(10)9-13(19)11-5-3-2-4-6-11;/h2-6,8,16H,7,9H2,1H3;1H/p-1/b16-14-;
InChIKeyYXZCKJVHNUIYLL-ULQCMBKMSA-M
XLogP-0.55
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide (CID 21233514) is 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide is [Br-].[H]/N=c1\nc(C)n(CC(=O)c2ccccc2)cc1CBr.
What is the InChIKey of 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide?
The InChIKey is YXZCKJVHNUIYLL-ULQCMBKMSA-M. The full InChI is InChI=1S/C14H14BrN3O.BrH/c1-10-17-14(16)12(7-15)8-18(10)9-13(19)11-5-3-2-4-6-11;/h2-6,8,16H,7,9H2,1H3;1H/p-1/b16-14-;.
What are the key properties of 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide?
2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide has a molecular weight of 400.09 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-4-imino-2-methylpyrimidin-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 21233514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).