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

C23H19F2N3O4 — CID 45272097

IUPAC5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1cc(F)cc(F)c1)C1=C(CC(c3ccco3)CC1=O)N2
InChIInChI=1S/C23H19F2N3O4/c1-27-21-20(22(30)28(2)23(27)31)18(12-6-13(24)10-14(25)7-12)19-15(26-21)8-11(9-16(19)29)17-4-3-5-32-17/h3-7,10-11,18,26H,8-9H2,1-2H3
InChIKeyNCKMJQCOKVJNKJ-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.91
Rot. Bonds2

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

5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 45272097) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID45272097
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)C(c1cc(F)cc(F)c1)C1=C(CC(c3ccco3)CC1=O)N2
InChIInChI=1S/C23H19F2N3O4/c1-27-21-20(22(30)28(2)23(27)31)18(12-6-13(24)10-14(25)7-12)19-15(26-21)8-11(9-16(19)29)17-4-3-5-32-17/h3-7,10-11,18,26H,8-9H2,1-2H3
InChIKeyNCKMJQCOKVJNKJ-UHFFFAOYSA-N
XLogP2.91
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-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 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 45272097) is 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)C(c1cc(F)cc(F)c1)C1=C(CC(c3ccco3)CC1=O)N2.
What is the InChIKey of 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is NCKMJQCOKVJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c1-27-21-20(22(30)28(2)23(27)31)18(12-6-13(24)10-14(25)7-12)19-15(26-21)8-11(9-16(19)29)17-4-3-5-32-17/h3-7,10-11,18,26H,8-9H2,1-2H3.
What are the key properties of 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione?
5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 439.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-8-(furan-2-yl)-1,3-dimethyl-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 45272097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).