2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C21H22FN3O2S — CID 135405396

IUPAC2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H22FN3O2S/c1-2-3-11-28-21-24-19-18(20(27)25-21)16(12-7-4-5-8-13(12)22)17-14(23-19)9-6-10-15(17)26/h4-5,7-8,16H,2-3,6,9-11H2,1H3,(H2,23,24,25,27)
InChIKeyKHSLFXVOEBFVQJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.37
Rot. Bonds5

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

2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135405396) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135405396
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H22FN3O2S/c1-2-3-11-28-21-24-19-18(20(27)25-21)16(12-7-4-5-8-13(12)22)17-14(23-19)9-6-10-15(17)26/h4-5,7-8,16H,2-3,6,9-11H2,1H3,(H2,23,24,25,27)
InChIKeyKHSLFXVOEBFVQJ-UHFFFAOYSA-N
XLogP4.37
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione with MolForge

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Related Compounds

(5R)-2-butylsulfanyl-5-(4-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593243
(5R)-5-(2-bromophenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135915989
(5S)-2-butylsulfanyl-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593250
(5S)-2-butylsulfanyl-5-(5-methylthiophen-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136676110
(5R)-2-butylsulfanyl-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135593253
2-butylsulfanyl-5-(3-nitrophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405404
2-butylsulfanyl-5-(3,4,5-trimethoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135405417
(5S)-5-(5-methylfuran-2-yl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135768454
2-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135454516
5-(4-hydroxyphenyl)-2-propylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135534979
(5R)-2-benzylsulfanyl-5-(2-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 136800504
2-ethylsulfanyl-5-pyridin-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135551226

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135405396) is 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is KHSLFXVOEBFVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-3-11-28-21-24-19-18(20(27)25-21)16(12-7-4-5-8-13(12)22)17-14(23-19)9-6-10-15(17)26/h4-5,7-8,16H,2-3,6,9-11H2,1H3,(H2,23,24,25,27).
What are the key properties of 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 399.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(2-fluorophenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135405396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).