1,3-dimethyl-7-phenacylpteridine-2,4-dione

C16H14N4O3 — CID 110171685

IUPAC1,3-dimethyl-7-phenacylpteridine-2,4-dione
SMILESCn1c(=O)c2ncc(CC(=O)c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C16H14N4O3/c1-19-14-13(15(22)20(2)16(19)23)17-9-11(18-14)8-12(21)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyQTBPHMWZIXNIOC-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.45
Rot. Bonds3

About 1,3-dimethyl-7-phenacylpteridine-2,4-dione

1,3-dimethyl-7-phenacylpteridine-2,4-dione (PubChem CID 110171685) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1,3-dimethyl-7-phenacylpteridine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-phenacylpteridine-2,4-dione
PubChem CID110171685
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1,3-dimethyl-7-phenacylpteridine-2,4-dione
SMILESCn1c(=O)c2ncc(CC(=O)c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C16H14N4O3/c1-19-14-13(15(22)20(2)16(19)23)17-9-11(18-14)8-12(21)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyQTBPHMWZIXNIOC-UHFFFAOYSA-N
XLogP0.45
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-7-(4-phenylphenyl)pteridine-2,4-dione
CID 71399040
N-[(1,3-dimethyl-2,4-dioxopteridin-6-yl)methyl]-N-phenylacetamide
CID 10854551
6-butyl-1,3-dimethyl-5-phenacylsulfanylpyrido[2,3-d]pyrimidine-2,4-dione
CID 26844432
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565
2-[2-(dimethylamino)pyrimidin-4-yl]-1-phenylethanone
CID 64831288
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
1,3-dimethyl-5-phenacylsulfanyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110352
7-bromo-1,3-dimethyl-6-phenacylimidazo[1,2-a][1,3,5]triazine-2,4-dione
CID 35754479
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-phenacylpteridine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-phenacylpteridine-2,4-dione (CID 110171685) is 1,3-dimethyl-7-phenacylpteridine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-phenacylpteridine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-phenacylpteridine-2,4-dione is Cn1c(=O)c2ncc(CC(=O)c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-phenacylpteridine-2,4-dione?
The InChIKey is QTBPHMWZIXNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-19-14-13(15(22)20(2)16(19)23)17-9-11(18-14)8-12(21)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-phenacylpteridine-2,4-dione?
1,3-dimethyl-7-phenacylpteridine-2,4-dione has a molecular weight of 310.31 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-phenacylpteridine-2,4-dione is sourced from PubChem (CID 110171685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).