8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

C23H18F3N3O4 — CID 45269545

IUPAC8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)c(F)c1F)C1=C(CC(c3ccco3)CC1=O)N2
InChIInChI=1S/C23H18F3N3O4/c1-28-21-18(22(31)29(2)23(28)32)16(11-5-6-12(24)20(26)19(11)25)17-13(27-21)8-10(9-14(17)30)15-4-3-7-33-15/h3-7,10,16,27H,8-9H2,1-2H3
InChIKeyJIKGEGASFPDXCW-UHFFFAOYSA-N
MW457.41 g/mol
LogP3.05
Rot. Bonds2

About 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione

8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 45269545) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID45269545
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)c(F)c1F)C1=C(CC(c3ccco3)CC1=O)N2
InChIInChI=1S/C23H18F3N3O4/c1-28-21-18(22(31)29(2)23(28)32)16(11-5-6-12(24)20(26)19(11)25)17-13(27-21)8-10(9-14(17)30)15-4-3-7-33-15/h3-7,10,16,27H,8-9H2,1-2H3
InChIKeyJIKGEGASFPDXCW-UHFFFAOYSA-N
XLogP3.05
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 45269545) is 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(F)c(F)c1F)C1=C(CC(c3ccco3)CC1=O)N2.
What is the InChIKey of 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is JIKGEGASFPDXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c1-28-21-18(22(31)29(2)23(28)32)16(11-5-6-12(24)20(26)19(11)25)17-13(27-21)8-10(9-14(17)30)15-4-3-7-33-15/h3-7,10,16,27H,8-9H2,1-2H3.
What are the key properties of 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 457.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-1,3-dimethyl-5-(2,3,4-trifluorophenyl)-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 45269545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).