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

C11H15N4O2+ — CID 78207139

IUPAC1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione
SMILESCCCC1=NC2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C11H15N4O2/c1-4-5-7-6-12-9-8(13-7)10(16)15(3)11(17)14(9)2/h6,8H,4-5H2,1-3H3/q+1
InChIKeyUDGPEFMIBIGOGK-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.31
Rot. Bonds2

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

1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione (PubChem CID 78207139) has the molecular formula C11H15N4O2+ and a molecular weight of 235.27 g/mol. Its IUPAC name is 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione
PubChem CID78207139
Molecular FormulaC11H15N4O2+
Molecular Weight235.27 g/mol
Exact Mass235.12
IUPAC Name1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione
SMILESCCCC1=NC2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C11H15N4O2/c1-4-5-7-6-12-9-8(13-7)10(16)15(3)11(17)14(9)2/h6,8H,4-5H2,1-3H3/q+1
InChIKeyUDGPEFMIBIGOGK-UHFFFAOYSA-N
XLogP0.31
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.31
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
1,3,6,7-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
1,3,6-trimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207141
6-chloro-1,3-dimethyl-4aH-pteridin-1-ium-2,4-dione
CID 78207303
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-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione (CID 78207139) is 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione is CCCC1=NC2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione?
The InChIKey is UDGPEFMIBIGOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O2/c1-4-5-7-6-12-9-8(13-7)10(16)15(3)11(17)14(9)2/h6,8H,4-5H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione?
1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione has a molecular weight of 235.27 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-propyl-4aH-pteridin-1-ium-2,4-dione is sourced from PubChem (CID 78207139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).