2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

C22H27N3O3S — CID 135405555

IUPAC2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H27N3O3S/c1-6-12(3)29-21-24-19-18(20(27)25-21)17(15-8-7-11(2)28-15)16-13(23-19)9-22(4,5)10-14(16)26/h7-8,12,17H,6,9-10H2,1-5H3,(H2,23,24,25,27)
InChIKeySLGPVFHCTYGSCA-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.76
Rot. Bonds4

About 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione

2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405555) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405555
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C22H27N3O3S/c1-6-12(3)29-21-24-19-18(20(27)25-21)17(15-8-7-11(2)28-15)16-13(23-19)9-22(4,5)10-14(16)26/h7-8,12,17H,6,9-10H2,1-5H3,(H2,23,24,25,27)
InChIKeySLGPVFHCTYGSCA-UHFFFAOYSA-N
XLogP4.76
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135405555) is 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SLGPVFHCTYGSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-6-12(3)29-21-24-19-18(20(27)25-21)17(15-8-7-11(2)28-15)16-13(23-19)9-22(4,5)10-14(16)26/h7-8,12,17H,6,9-10H2,1-5H3,(H2,23,24,25,27).
What are the key properties of 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 413.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).