6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione

C8H12N4O3 — CID 74050912

IUPAC6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione
SMILESCC1NC2C(=O)NC(=O)NC2N(C)C1=O
InChIInChI=1S/C8H12N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h3-5,9H,1-2H3,(H2,10,11,13,15)
InChIKeyPFKROSDJRRVXKQ-UHFFFAOYSA-N
MW212.21 g/mol
LogP-2.03
Rot. Bonds

About 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione

6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione (PubChem CID 74050912) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione.

Molecular Properties

Compound Name6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione
PubChem CID74050912
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione
SMILESCC1NC2C(=O)NC(=O)NC2N(C)C1=O
InChIInChI=1S/C8H12N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h3-5,9H,1-2H3,(H2,10,11,13,15)
InChIKeyPFKROSDJRRVXKQ-UHFFFAOYSA-N
XLogP-2.03
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-2.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione?
The IUPAC name of 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione (CID 74050912) is 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione.
What is the SMILES notation for 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione?
The canonical SMILES for 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione is CC1NC2C(=O)NC(=O)NC2N(C)C1=O.
What is the InChIKey of 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione?
The InChIKey is PFKROSDJRRVXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-3-7(14)12(2)5-4(9-3)6(13)11-8(15)10-5/h3-5,9H,1-2H3,(H2,10,11,13,15).
What are the key properties of 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione?
6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione has a molecular weight of 212.21 g/mol, XLogP of -2.03, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-4a,5,6,8a-tetrahydro-1H-pteridine-2,4,7-trione is sourced from PubChem (CID 74050912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).