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

C25H22FN3O3S — CID 135424183

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1
InChIInChI=1S/C25H22FN3O3S/c1-32-16-11-9-14(10-12-16)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)33-13-15-5-2-3-6-17(15)26/h2-3,5-6,9-12,20H,4,7-8,13H2,1H3,(H2,27,28,29,31)
InChIKeyGEWORYGYIOWQAM-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.77
Rot. Bonds5

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

2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135424183) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135424183
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1
InChIInChI=1S/C25H22FN3O3S/c1-32-16-11-9-14(10-12-16)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)33-13-15-5-2-3-6-17(15)26/h2-3,5-6,9-12,20H,4,7-8,13H2,1H3,(H2,27,28,29,31)
InChIKeyGEWORYGYIOWQAM-UHFFFAOYSA-N
XLogP4.77
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135424183) is 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1ccc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is GEWORYGYIOWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-32-16-11-9-14(10-12-16)20-21-18(7-4-8-19(21)30)27-23-22(20)24(31)29-25(28-23)33-13-15-5-2-3-6-17(15)26/h2-3,5-6,9-12,20H,4,7-8,13H2,1H3,(H2,27,28,29,31).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 463.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135424183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).