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

C23H21N3O4 — CID 18809335

IUPAC8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1C2c1ccc(-c2ccccc2)o1
InChIInChI=1S/C23H21N3O4/c1-23(2)10-13-17(14(27)11-23)18(19-20(24-13)25-22(29)26-21(19)28)16-9-8-15(30-16)12-6-4-3-5-7-12/h3-9,18H,10-11H2,1-2H3,(H3,24,25,26,28,29)
InChIKeyAYCZXURNLIFGJU-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.52
Rot. Bonds2

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

8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 18809335) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID18809335
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1C2c1ccc(-c2ccccc2)o1
InChIInChI=1S/C23H21N3O4/c1-23(2)10-13-17(14(27)11-23)18(19-20(24-13)25-22(29)26-21(19)28)16-9-8-15(30-16)12-6-4-3-5-7-12/h3-9,18H,10-11H2,1-2H3,(H3,24,25,26,28,29)
InChIKeyAYCZXURNLIFGJU-UHFFFAOYSA-N
XLogP3.52
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8,8-dimethyl-5-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2959463
(5R)-5-(5-phenylfuran-2-yl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7273119
8,8-dimethyl-5-(5-nitrofuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 5236074
(5R)-5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 41092931
5-[5-(3,4-dichlorophenyl)furan-2-yl]-8,8-dimethyl-2-sulfanylidene-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione
CID 3672288
5-[5-(4-methylphenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809338
3,3,6,6-tetramethyl-9-[5-(4-methylphenyl)furan-2-yl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 4135275
8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 3720230
(5S)-8,8-dimethyl-5-(2-nitrophenyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 40540744
5-[5-(4-chlorophenyl)furan-2-yl]-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 18809350
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
(5S)-5-(3-chlorophenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 7248128

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione (CID 18809335) is 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1C2c1ccc(-c2ccccc2)o1.
What is the InChIKey of 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is AYCZXURNLIFGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2)10-13-17(14(27)11-23)18(19-20(24-13)25-22(29)26-21(19)28)16-9-8-15(30-16)12-6-4-3-5-7-12/h3-9,18H,10-11H2,1-2H3,(H3,24,25,26,28,29).
What are the key properties of 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione?
8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 403.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(5-phenylfuran-2-yl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 18809335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).