2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C17H20FN3OS — CID 135951972

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCN1CCc2nc(SCc3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C17H20FN3OS/c1-2-8-21-9-7-15-14(10-21)16(22)20-17(19-15)23-11-12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3,(H,19,20,22)
InChIKeyLNUYHIGIMRGRCV-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.97
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135951972) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135951972
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCN1CCc2nc(SCc3ccc(F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C17H20FN3OS/c1-2-8-21-9-7-15-14(10-21)16(22)20-17(19-15)23-11-12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3,(H,19,20,22)
InChIKeyLNUYHIGIMRGRCV-UHFFFAOYSA-N
XLogP2.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135951972) is 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCN1CCc2nc(SCc3ccc(F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LNUYHIGIMRGRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-2-8-21-9-7-15-14(10-21)16(22)20-17(19-15)23-11-12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3,(H,19,20,22).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 333.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-6-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135951972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).