1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione

C10H13N4O2+ — CID 78175832

IUPAC1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2N=C1C
InChIInChI=1S/C10H13N4O2/c1-5-6(2)12-8-7(11-5)9(15)14(4)10(16)13(8)3/h7H,1-4H3/q+1
InChIKeyYTMLYONLHWUENG-UHFFFAOYSA-N
MW221.24 g/mol
LogP-0.08
Rot. Bonds

About 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione

1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione (PubChem CID 78175832) has the molecular formula C10H13N4O2+ and a molecular weight of 221.24 g/mol. Its IUPAC name is 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
PubChem CID78175832
Molecular FormulaC10H13N4O2+
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione
SMILESCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2N=C1C
InChIInChI=1S/C10H13N4O2/c1-5-6(2)12-8-7(11-5)9(15)14(4)10(16)13(8)3/h7H,1-4H3/q+1
InChIKeyYTMLYONLHWUENG-UHFFFAOYSA-N
XLogP-0.08
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-0.08
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
3,6-Dimethyl-4a,8-dihydropteridine-2,4,7-trione
CID 23422192
1,3,9-trimethyl-5H-purin-9-ium-2,6-dione
CID 71302017
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
2-(Dimethylamino)-3,6,7-trimethyl-6,7-dihydropteridin-4(3H)-one
CID 71410791
5,6-diamino-1-butyl-3-methyl-5H-pyrimidin-1-ium-2,4-dione
CID 71628297
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852
1,3-Dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
CID 74562618
8-[(4-Ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 74562634
1,3,7-trimethyl-5H-purine-2,6,8-trione
CID 75634729
6,8-dimethyl-4aH-pyrimido[5,4-e][1,2,4]triazin-8-ium-5,7-dione
CID 78176179

Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione?
The IUPAC name of 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione (CID 78175832) is 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione.
What is the SMILES notation for 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione?
The canonical SMILES for 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione is CC1=NC2=[N+](C)C(=O)N(C)C(=O)C2N=C1C.
What is the InChIKey of 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione?
The InChIKey is YTMLYONLHWUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4O2/c1-5-6(2)12-8-7(11-5)9(15)14(4)10(16)13(8)3/h7H,1-4H3/q+1.
What are the key properties of 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione?
1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione has a molecular weight of 221.24 g/mol, XLogP of -0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetramethyl-4aH-pteridin-1-ium-2,4-dione is sourced from PubChem (CID 78175832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).