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

C23H29N3O3S — CID 135405602

IUPAC8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)o1
InChIInChI=1S/C23H29N3O3S/c1-12(2)8-9-30-22-25-20-19(21(28)26-22)18(16-7-6-13(3)29-16)17-14(24-20)10-23(4,5)11-15(17)27/h6-7,12,18H,8-11H2,1-5H3,(H2,24,25,26,28)
InChIKeyKNCPPOGHVALJQT-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.01
Rot. Bonds5

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

8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405602) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405602
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)o1
InChIInChI=1S/C23H29N3O3S/c1-12(2)8-9-30-22-25-20-19(21(28)26-22)18(16-7-6-13(3)29-16)17-14(24-20)10-23(4,5)11-15(17)27/h6-7,12,18H,8-11H2,1-5H3,(H2,24,25,26,28)
InChIKeyKNCPPOGHVALJQT-UHFFFAOYSA-N
XLogP5.01
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135405602) is 8,8-dimethyl-2-(3-methylbutylsulfanyl)-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 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)o1.
What is the InChIKey of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is KNCPPOGHVALJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-12(2)8-9-30-22-25-20-19(21(28)26-22)18(16-7-6-13(3)29-16)17-14(24-20)10-23(4,5)11-15(17)27/h6-7,12,18H,8-11H2,1-5H3,(H2,24,25,26,28).
What are the key properties of 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 427.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).