1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione

C18H16N4O3 — CID 1081327

IUPAC1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
SMILESCn1c(=O)c2c([nH]c(=O)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C18H16N4O3/c1-20-15-14(16(23)21(2)18(20)25)22(17(24)19-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,24)
InChIKeyRFTOOSODWHZEIA-UHFFFAOYSA-N
MW336.35 g/mol
LogP0.93
Rot. Bonds2

About 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione

1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione (PubChem CID 1081327) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
PubChem CID1081327
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
SMILESCn1c(=O)c2c([nH]c(=O)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C18H16N4O3/c1-20-15-14(16(23)21(2)18(20)25)22(17(24)19-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,24)
InChIKeyRFTOOSODWHZEIA-UHFFFAOYSA-N
XLogP0.93
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione?
The IUPAC name of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione (CID 1081327) is 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione.
What is the SMILES notation for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione?
The canonical SMILES for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione is Cn1c(=O)c2c([nH]c(=O)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione?
The InChIKey is RFTOOSODWHZEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-20-15-14(16(23)21(2)18(20)25)22(17(24)19-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,24).
What are the key properties of 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione?
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione has a molecular weight of 336.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione is sourced from PubChem (CID 1081327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).