1-methylpteridine-2,4-dione

C7H6N4O2 — CID 556817

IUPAC1-methylpteridine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2nccnc21
InChIInChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)
InChIKeyUYKSIAWLPKJVJX-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.98
Rot. Bonds

About 1-methylpteridine-2,4-dione

1-methylpteridine-2,4-dione (PubChem CID 556817) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-methylpteridine-2,4-dione.

Molecular Properties

Compound Name1-methylpteridine-2,4-dione
PubChem CID556817
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1-methylpteridine-2,4-dione
SMILESCn1c(=O)[nH]c(=O)c2nccnc21
InChIInChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13)
InChIKeyUYKSIAWLPKJVJX-UHFFFAOYSA-N
XLogP-0.98
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylpteridine-2,4-dione?
The IUPAC name of 1-methylpteridine-2,4-dione (CID 556817) is 1-methylpteridine-2,4-dione.
What is the SMILES notation for 1-methylpteridine-2,4-dione?
The canonical SMILES for 1-methylpteridine-2,4-dione is Cn1c(=O)[nH]c(=O)c2nccnc21.
What is the InChIKey of 1-methylpteridine-2,4-dione?
The InChIKey is UYKSIAWLPKJVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-11-5-4(8-2-3-9-5)6(12)10-7(11)13/h2-3H,1H3,(H,10,12,13).
What are the key properties of 1-methylpteridine-2,4-dione?
1-methylpteridine-2,4-dione has a molecular weight of 178.15 g/mol, XLogP of -0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpteridine-2,4-dione is sourced from PubChem (CID 556817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).