3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione

C18H15N5O2 — CID 175928852

IUPAC3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2ccccn2)c(=O)c2[nH]cnc21
InChIInChI=1S/C18H15N5O2/c1-12-6-2-3-8-14(12)23-16-15(20-11-21-16)17(24)22(18(23)25)10-13-7-4-5-9-19-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyCDYDSYHQOADJCO-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.63
Rot. Bonds3

About 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione

3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 175928852) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID175928852
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione
SMILESCc1ccccc1-n1c(=O)n(Cc2ccccn2)c(=O)c2[nH]cnc21
InChIInChI=1S/C18H15N5O2/c1-12-6-2-3-8-14(12)23-16-15(20-11-21-16)17(24)22(18(23)25)10-13-7-4-5-9-19-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyCDYDSYHQOADJCO-UHFFFAOYSA-N
XLogP1.63
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione (CID 175928852) is 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione is Cc1ccccc1-n1c(=O)n(Cc2ccccn2)c(=O)c2[nH]cnc21.
What is the InChIKey of 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is CDYDSYHQOADJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-12-6-2-3-8-14(12)23-16-15(20-11-21-16)17(24)22(18(23)25)10-13-7-4-5-9-19-13/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione?
3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 333.35 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(pyridin-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 175928852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).