9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

C17H8ClF3N4O2 — CID 90077584

IUPAC9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C17H8ClF3N4O2/c18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21/h1-7H,(H,24,26,27)
InChIKeyJMEYWQVRRZSJSC-UHFFFAOYSA-N
MW392.72 g/mol
LogP3.29
Rot. Bonds1

About 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione

9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (PubChem CID 90077584) has the molecular formula C17H8ClF3N4O2 and a molecular weight of 392.72 g/mol. Its IUPAC name is 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.

Molecular Properties

Compound Name9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
PubChem CID90077584
Molecular FormulaC17H8ClF3N4O2
Molecular Weight392.72 g/mol
Exact Mass392.03
IUPAC Name9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12
InChIInChI=1S/C17H8ClF3N4O2/c18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21/h1-7H,(H,24,26,27)
InChIKeyJMEYWQVRRZSJSC-UHFFFAOYSA-N
XLogP3.29
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The IUPAC name of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione (CID 90077584) is 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione.
What is the SMILES notation for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The canonical SMILES for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c2c1cnc1ccc(Cl)nc12.
What is the InChIKey of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
The InChIKey is JMEYWQVRRZSJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N4O2/c18-12-5-4-11-13(23-12)14-10(7-22-11)15(26)24-16(27)25(14)9-3-1-2-8(6-9)17(19,20)21/h1-7H,(H,24,26,27).
What are the key properties of 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione?
9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione has a molecular weight of 392.72 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione is sourced from PubChem (CID 90077584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).