5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione

C13H7F4N3O2 — CID 57207604

IUPAC5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(F)c3c(F)c(F)c(F)cc3nc2n(C)c1=O
InChIInChI=1S/C13H7F4N3O2/c1-19-11-7(12(21)20(2)13(19)22)9(16)6-5(18-11)3-4(14)8(15)10(6)17/h3H,1-2H3
InChIKeyKKNMZZOTLXDNDK-UHFFFAOYSA-N
MW313.21 g/mol
LogP1.34
Rot. Bonds

About 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione

5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 57207604) has the molecular formula C13H7F4N3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
PubChem CID57207604
Molecular FormulaC13H7F4N3O2
Molecular Weight313.21 g/mol
Exact Mass313.05
IUPAC Name5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)c2c(F)c3c(F)c(F)c(F)cc3nc2n(C)c1=O
InChIInChI=1S/C13H7F4N3O2/c1-19-11-7(12(21)20(2)13(19)22)9(16)6-5(18-11)3-4(14)8(15)10(6)17/h3H,1-2H3
InChIKeyKKNMZZOTLXDNDK-UHFFFAOYSA-N
XLogP1.34
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione (CID 57207604) is 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)c2c(F)c3c(F)c(F)c(F)cc3nc2n(C)c1=O.
What is the InChIKey of 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is KKNMZZOTLXDNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O2/c1-19-11-7(12(21)20(2)13(19)22)9(16)6-5(18-11)3-4(14)8(15)10(6)17/h3H,1-2H3.
What are the key properties of 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione?
5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 313.21 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 57207604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).