3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C18H17N5O2 — CID 936021

IUPAC3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc12
InChIInChI=1S/C18H17N5O2/c1-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeySNWSNSXZWBFIAK-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.67
Rot. Bonds3

About 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione

3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 936021) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID936021
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc12
InChIInChI=1S/C18H17N5O2/c1-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,20)(H,21,24,25)
InChIKeySNWSNSXZWBFIAK-UHFFFAOYSA-N
XLogP1.67
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 936021) is 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione is CNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc2ccccc12.
What is the InChIKey of 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is SNWSNSXZWBFIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-19-17-20-15-14(16(24)21-18(25)22(15)2)23(17)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,20)(H,21,24,25).
What are the key properties of 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 335.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 936021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).