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

C21H25N3O3S — CID 135519595

IUPAC8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H25N3O3S/c1-5-8-28-20-23-18-17(19(26)24-20)16(14-7-6-11(2)27-14)15-12(22-18)9-21(3,4)10-13(15)25/h6-7,16H,5,8-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyZKVHQAGSLMURFO-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.37
Rot. Bonds4

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

8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135519595) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135519595
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C21H25N3O3S/c1-5-8-28-20-23-18-17(19(26)24-20)16(14-7-6-11(2)27-14)15-12(22-18)9-21(3,4)10-13(15)25/h6-7,16H,5,8-10H2,1-4H3,(H2,22,23,24,26)
InChIKeyZKVHQAGSLMURFO-UHFFFAOYSA-N
XLogP4.37
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
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

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

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Related Compounds

2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135949060
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136341925
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136341937
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
CID 141204043
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2S)-2-(5-methylfuran-2-yl)propyl]-1H-pyrimidin-6-one
CID 141204046
2-Ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135543473
2-[(3-methylbutyl)sulfanyl]-5-(5-methylfuran-2-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
CID 135405465
2-(allylthio)-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione
CID 135472921
2-[(4-fluorophenyl)methylsulfanyl]-8,8-dimethyl-5-(5-methylfuran-2-yl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135712316
2-(butylsulfanyl)-5-(5-methylfuran-2-yl)-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,7H)-dione
CID 135405419
2-(sec-butylthio)-8,8-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione
CID 135405555
2-(isopentylthio)-8,8-dimethyl-5-(5-methylfuran-2-yl)-7,8,9,10-tetrahydropyrimido[4,5-b]quinoline-4,6(3H,5H)-dione
CID 135405602

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione (CID 135519595) is 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is ZKVHQAGSLMURFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-8-28-20-23-18-17(19(26)24-20)16(14-7-6-11(2)27-14)15-12(22-18)9-21(3,4)10-13(15)25/h6-7,16H,5,8-10H2,1-4H3,(H2,22,23,24,26).
What are the key properties of 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione?
8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 399.52 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-5-(5-methylfuran-2-yl)-2-propylsulfanyl-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135519595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).