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

C13H10ClN3O2 — CID 2785932

IUPAC8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O
InChIInChI=1S/C13H10ClN3O2/c1-16-11-9(12(18)17(2)13(16)19)5-7-3-4-8(14)6-10(7)15-11/h3-6H,1-2H3
InChIKeyCCTLAZHHHXZZNB-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.44
Rot. Bonds

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

8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 2785932) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID2785932
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O
InChIInChI=1S/C13H10ClN3O2/c1-16-11-9(12(18)17(2)13(16)19)5-7-3-4-8(14)6-10(7)15-11/h3-6H,1-2H3
InChIKeyCCTLAZHHHXZZNB-UHFFFAOYSA-N
XLogP1.44
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.44
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 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (CID 2785932) is 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)c2cc3ccc(Cl)cc3nc2n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is CCTLAZHHHXZZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-16-11-9(12(18)17(2)13(16)19)5-7-3-4-8(14)6-10(7)15-11/h3-6H,1-2H3.
What are the key properties of 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 275.70 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 2785932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).