3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione

C19H12F3N3O2 — CID 1252942

IUPAC3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3cc-2c1=O
InChIInChI=1S/C19H12F3N3O2/c1-24-17(26)14-9-11-5-2-3-8-15(11)25(16(14)23-18(24)27)13-7-4-6-12(10-13)19(20,21)22/h2-10H,1H3
InChIKeyDYDJBPPILCCXCX-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.21
Rot. Bonds1

About 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione

3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione (PubChem CID 1252942) has the molecular formula C19H12F3N3O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione.

Molecular Properties

Compound Name3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione
PubChem CID1252942
Molecular FormulaC19H12F3N3O2
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione
SMILESCn1c(=O)nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3cc-2c1=O
InChIInChI=1S/C19H12F3N3O2/c1-24-17(26)14-9-11-5-2-3-8-15(11)25(16(14)23-18(24)27)13-7-4-6-12(10-13)19(20,21)22/h2-10H,1H3
InChIKeyDYDJBPPILCCXCX-UHFFFAOYSA-N
XLogP3.21
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.21
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 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione?
The IUPAC name of 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione (CID 1252942) is 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione.
What is the SMILES notation for 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione?
The canonical SMILES for 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione is Cn1c(=O)nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3cc-2c1=O.
What is the InChIKey of 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione?
The InChIKey is DYDJBPPILCCXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O2/c1-24-17(26)14-9-11-5-2-3-8-15(11)25(16(14)23-18(24)27)13-7-4-6-12(10-13)19(20,21)22/h2-10H,1H3.
What are the key properties of 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione?
3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione has a molecular weight of 371.32 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]quinoline-2,4-dione is sourced from PubChem (CID 1252942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).