1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione

C9H11N4O2+ — CID 78207141

IUPAC1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCC1=NC2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C9H11N4O2/c1-5-4-10-7-6(11-5)8(14)13(3)9(15)12(7)2/h4,6H,1-3H3/q+1
InChIKeyAUFFJYGMMNQUTN-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.47
Rot. Bonds

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

1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione (PubChem CID 78207141) has the molecular formula C9H11N4O2+ and a molecular weight of 207.21 g/mol. Its IUPAC name is 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
PubChem CID78207141
Molecular FormulaC9H11N4O2+
Molecular Weight207.21 g/mol
Exact Mass207.09
IUPAC Name1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCC1=NC2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C9H11N4O2/c1-5-4-10-7-6(11-5)8(14)13(3)9(15)12(7)2/h4,6H,1-3H3/q+1
InChIKeyAUFFJYGMMNQUTN-UHFFFAOYSA-N
XLogP-0.47
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.47
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

1,3-dimethyl-6H-pteridine-2,4,7-trione
CID 134891836
3-methyl-4aH-pteridine-2,4-dione
CID 23422139
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
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
6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207303
8-[(Dimethylamino)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 78208136
3,6-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 78408171
6-(bromomethyl)-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78446236

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione (CID 78207141) is 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione is CC1=NC2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione?
The InChIKey is AUFFJYGMMNQUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4O2/c1-5-4-10-7-6(11-5)8(14)13(3)9(15)12(7)2/h4,6H,1-3H3/q+1.
What are the key properties of 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione?
1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione has a molecular weight of 207.21 g/mol, XLogP of -0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione is sourced from PubChem (CID 78207141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).