1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione

C14H13N3O2 — CID 2785860

IUPAC1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc2cc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C14H13N3O2/c1-8-4-5-9-7-10-12(15-11(9)6-8)16(2)14(19)17(3)13(10)18/h4-7H,1-3H3
InChIKeySSVJNZOAOCJXRV-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.09
Rot. Bonds

About 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione

1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 2785860) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID2785860
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCc1ccc2cc3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C14H13N3O2/c1-8-4-5-9-7-10-12(15-11(9)6-8)16(2)14(19)17(3)13(10)18/h4-7H,1-3H3
InChIKeySSVJNZOAOCJXRV-UHFFFAOYSA-N
XLogP1.09
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione (CID 2785860) is 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione is Cc1ccc2cc3c(=O)n(C)c(=O)n(C)c3nc2c1.
What is the InChIKey of 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is SSVJNZOAOCJXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-8-4-5-9-7-10-12(15-11(9)6-8)16(2)14(19)17(3)13(10)18/h4-7H,1-3H3.
What are the key properties of 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione?
1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 255.28 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 2785860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).