6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione

C8H8ClN4O2+ — CID 78207303

IUPAC6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCN1C(=O)C2N=C(Cl)C=NC2=[N+](C)C1=O
InChIInChI=1S/C8H8ClN4O2/c1-12-6-5(11-4(9)3-10-6)7(14)13(2)8(12)15/h3,5H,1-2H3/q+1
InChIKeyCOQORPGFTIAWFA-UHFFFAOYSA-N
MW227.63 g/mol
LogP-0.29
Rot. Bonds

About 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione

6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione (PubChem CID 78207303) has the molecular formula C8H8ClN4O2+ and a molecular weight of 227.63 g/mol. Its IUPAC name is 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione.

Molecular Properties

Compound Name6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
PubChem CID78207303
Molecular FormulaC8H8ClN4O2+
Molecular Weight227.63 g/mol
Exact Mass227.03
IUPAC Name6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCN1C(=O)C2N=C(Cl)C=NC2=[N+](C)C1=O
InChIInChI=1S/C8H8ClN4O2/c1-12-6-5(11-4(9)3-10-6)7(14)13(2)8(12)15/h3,5H,1-2H3/q+1
InChIKeyCOQORPGFTIAWFA-UHFFFAOYSA-N
XLogP-0.29
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione
CID 78176179
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-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78446236

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
The IUPAC name of 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione (CID 78207303) is 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione.
What is the SMILES notation for 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
The canonical SMILES for 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione is CN1C(=O)C2N=C(Cl)C=NC2=[N+](C)C1=O.
What is the InChIKey of 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
The InChIKey is COQORPGFTIAWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN4O2/c1-12-6-5(11-4(9)3-10-6)7(14)13(2)8(12)15/h3,5H,1-2H3/q+1.
What are the key properties of 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione?
6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione has a molecular weight of 227.63 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione is sourced from PubChem (CID 78207303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).