1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione

C15H13N5O3 — CID 10267450

IUPAC1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione
SMILESCn1c(=O)c2c(nc3n(C)c4ccccc4c(=O)n23)n(C)c1=O
InChIInChI=1S/C15H13N5O3/c1-17-9-7-5-4-6-8(9)12(21)20-10-11(16-14(17)20)18(2)15(23)19(3)13(10)22/h4-7H,1-3H3
InChIKeyIWRFDHCQUDMHNG-UHFFFAOYSA-N
MW311.30 g/mol
LogP-0.26
Rot. Bonds

About 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione

1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione (PubChem CID 10267450) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione.

Molecular Properties

Compound Name1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione
PubChem CID10267450
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione
SMILESCn1c(=O)c2c(nc3n(C)c4ccccc4c(=O)n23)n(C)c1=O
InChIInChI=1S/C15H13N5O3/c1-17-9-7-5-4-6-8(9)12(21)20-10-11(16-14(17)20)18(2)15(23)19(3)13(10)22/h4-7H,1-3H3
InChIKeyIWRFDHCQUDMHNG-UHFFFAOYSA-N
XLogP-0.26
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione?
The IUPAC name of 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione (CID 10267450) is 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione.
What is the SMILES notation for 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione?
The canonical SMILES for 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione is Cn1c(=O)c2c(nc3n(C)c4ccccc4c(=O)n23)n(C)c1=O.
What is the InChIKey of 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione?
The InChIKey is IWRFDHCQUDMHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-17-9-7-5-4-6-8(9)12(21)20-10-11(16-14(17)20)18(2)15(23)19(3)13(10)22/h4-7H,1-3H3.
What are the key properties of 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione?
1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione has a molecular weight of 311.30 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione is sourced from PubChem (CID 10267450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).