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

C25H22FN3O4S — CID 135539409

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C25H22FN3O4S/c1-33-19-11-13(9-10-17(19)30)20-21-16(7-4-8-18(21)31)27-23-22(20)24(32)29-25(28-23)34-12-14-5-2-3-6-15(14)26/h2-3,5-6,9-11,20,30H,4,7-8,12H2,1H3,(H2,27,28,29,32)
InChIKeyRGLRJDQMSUJQLQ-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.48
Rot. Bonds5

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

2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135539409) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135539409
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)ccc1O
InChIInChI=1S/C25H22FN3O4S/c1-33-19-11-13(9-10-17(19)30)20-21-16(7-4-8-18(21)31)27-23-22(20)24(32)29-25(28-23)34-12-14-5-2-3-6-15(14)26/h2-3,5-6,9-11,20,30H,4,7-8,12H2,1H3,(H2,27,28,29,32)
InChIKeyRGLRJDQMSUJQLQ-UHFFFAOYSA-N
XLogP4.48
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-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-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135539409) is 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-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-hydroxy-3-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-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is COc1cc(C2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)ccc1O.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is RGLRJDQMSUJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-33-19-11-13(9-10-17(19)30)20-21-16(7-4-8-18(21)31)27-23-22(20)24(32)29-25(28-23)34-12-14-5-2-3-6-15(14)26/h2-3,5-6,9-11,20,30H,4,7-8,12H2,1H3,(H2,27,28,29,32).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 479.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-(4-hydroxy-3-methoxyphenyl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135539409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).