3-(2,3-dihydropurin-9-yl)-2-methylbenzamide

C13H13N5O — CID 129139518

IUPAC3-(2,3-dihydropurin-9-yl)-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-n1cnc2c1NCN=C2
InChIInChI=1S/C13H13N5O/c1-8-9(12(14)19)3-2-4-11(8)18-7-17-10-5-15-6-16-13(10)18/h2-5,7,16H,6H2,1H3,(H2,14,19)
InChIKeyDEWPBARHGYVCIU-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.08
Rot. Bonds2

About 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide

3-(2,3-dihydropurin-9-yl)-2-methylbenzamide (PubChem CID 129139518) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-(2,3-dihydropurin-9-yl)-2-methylbenzamide
PubChem CID129139518
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-(2,3-dihydropurin-9-yl)-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-n1cnc2c1NCN=C2
InChIInChI=1S/C13H13N5O/c1-8-9(12(14)19)3-2-4-11(8)18-7-17-10-5-15-6-16-13(10)18/h2-5,7,16H,6H2,1H3,(H2,14,19)
InChIKeyDEWPBARHGYVCIU-UHFFFAOYSA-N
XLogP1.08
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide?
The IUPAC name of 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide (CID 129139518) is 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide.
What is the SMILES notation for 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide?
The canonical SMILES for 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide is Cc1c(C(N)=O)cccc1-n1cnc2c1NCN=C2.
What is the InChIKey of 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide?
The InChIKey is DEWPBARHGYVCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-9(12(14)19)3-2-4-11(8)18-7-17-10-5-15-6-16-13(10)18/h2-5,7,16H,6H2,1H3,(H2,14,19).
What are the key properties of 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide?
3-(2,3-dihydropurin-9-yl)-2-methylbenzamide has a molecular weight of 255.28 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydropurin-9-yl)-2-methylbenzamide is sourced from PubChem (CID 129139518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).