6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione

C9H10BrN4O2+ — CID 78446236

IUPAC6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCN1C(=O)C2N=C(CBr)C=NC2=[N+](C)C1=O
InChIInChI=1S/C9H10BrN4O2/c1-13-7-6(8(15)14(2)9(13)16)12-5(3-10)4-11-7/h4,6H,3H2,1-2H3/q+1
InChIKeyHKYYWXOEFLCDFP-UHFFFAOYSA-N
MW286.11 g/mol
LogP-0.09
Rot. Bonds1

About 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione

6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione (PubChem CID 78446236) has the molecular formula C9H10BrN4O2+ and a molecular weight of 286.11 g/mol. Its IUPAC name is 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
PubChem CID78446236
Molecular FormulaC9H10BrN4O2+
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCN1C(=O)C2N=C(CBr)C=NC2=[N+](C)C1=O
InChIInChI=1S/C9H10BrN4O2/c1-13-7-6(8(15)14(2)9(13)16)12-5(3-10)4-11-7/h4,6H,3H2,1-2H3/q+1
InChIKeyHKYYWXOEFLCDFP-UHFFFAOYSA-N
XLogP-0.09
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4aH-pteridine-2,4-dione
CID 23422139
1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
CID 78175832
1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione
CID 78207139
1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207141
6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207303

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
The IUPAC name of 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione (CID 78446236) is 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione.
What is the SMILES notation for 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
The canonical SMILES for 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione is CN1C(=O)C2N=C(CBr)C=NC2=[N+](C)C1=O.
What is the InChIKey of 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
The InChIKey is HKYYWXOEFLCDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN4O2/c1-13-7-6(8(15)14(2)9(13)16)12-5(3-10)4-11-7/h4,6H,3H2,1-2H3/q+1.
What are the key properties of 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione has a molecular weight of 286.11 g/mol, XLogP of -0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione is sourced from PubChem (CID 78446236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).