8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione

C17H10ClN3O2 — CID 951230

IUPAC8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1nc2n(-c3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H10ClN3O2/c18-11-7-6-10-8-13-15(19-17(23)20-16(13)22)21(14(10)9-11)12-4-2-1-3-5-12/h1-9H,(H,20,22,23)
InChIKeyKUZXWHQMNCGRQX-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.83
Rot. Bonds1

About 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione

8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 951230) has the molecular formula C17H10ClN3O2 and a molecular weight of 323.74 g/mol. Its IUPAC name is 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID951230
Molecular FormulaC17H10ClN3O2
Molecular Weight323.74 g/mol
Exact Mass323.05
IUPAC Name8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione
SMILESO=c1nc2n(-c3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1
InChIInChI=1S/C17H10ClN3O2/c18-11-7-6-10-8-13-15(19-17(23)20-16(13)22)21(14(10)9-11)12-4-2-1-3-5-12/h1-9H,(H,20,22,23)
InChIKeyKUZXWHQMNCGRQX-UHFFFAOYSA-N
XLogP2.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione (CID 951230) is 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione is O=c1nc2n(-c3ccccc3)c3cc(Cl)ccc3cc-2c(=O)[nH]1.
What is the InChIKey of 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is KUZXWHQMNCGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O2/c18-11-7-6-10-8-13-15(19-17(23)20-16(13)22)21(14(10)9-11)12-4-2-1-3-5-12/h1-9H,(H,20,22,23).
What are the key properties of 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione?
8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 323.74 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-phenylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 951230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).