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

C21H25N3O3S — CID 135405465

IUPAC2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)o1
InChIInChI=1S/C21H25N3O3S/c1-11(2)9-10-28-21-23-19-18(20(26)24-21)17(15-8-7-12(3)27-15)16-13(22-19)5-4-6-14(16)25/h7-8,11,17H,4-6,9-10H2,1-3H3,(H2,22,23,24,26)
InChIKeyYZMKDALFUQUWLH-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.37
Rot. Bonds5

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

2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405465) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405465
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)o1
InChIInChI=1S/C21H25N3O3S/c1-11(2)9-10-28-21-23-19-18(20(26)24-21)17(15-8-7-12(3)27-15)16-13(22-19)5-4-6-14(16)25/h7-8,11,17H,4-6,9-10H2,1-3H3,(H2,22,23,24,26)
InChIKeyYZMKDALFUQUWLH-UHFFFAOYSA-N
XLogP4.37
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135405465) is 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCCC(C)C)[nH]c(=O)c32)o1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is YZMKDALFUQUWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-11(2)9-10-28-21-23-19-18(20(26)24-21)17(15-8-7-12(3)27-15)16-13(22-19)5-4-6-14(16)25/h7-8,11,17H,4-6,9-10H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 399.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).