3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one

C16H11ClF3N3OS — CID 69441055

IUPAC3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(SCCC(F)(F)F)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF3N3OS/c17-10-3-5-11(6-4-10)23-14(24)13-12(2-1-8-21-13)22-15(23)25-9-7-16(18,19)20/h1-6,8H,7,9H2
InChIKeyZYEXOSKGXVNRJY-UHFFFAOYSA-N
MW385.80 g/mol
LogP4.48
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one (PubChem CID 69441055) has the molecular formula C16H11ClF3N3OS and a molecular weight of 385.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one
PubChem CID69441055
Molecular FormulaC16H11ClF3N3OS
Molecular Weight385.80 g/mol
Exact Mass385.03
IUPAC Name3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(SCCC(F)(F)F)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF3N3OS/c17-10-3-5-11(6-4-10)23-14(24)13-12(2-1-8-21-13)22-15(23)25-9-7-16(18,19)20/h1-6,8H,7,9H2
InChIKeyZYEXOSKGXVNRJY-UHFFFAOYSA-N
XLogP4.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one (CID 69441055) is 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one is O=c1c2ncccc2nc(SCCC(F)(F)F)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is ZYEXOSKGXVNRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3OS/c17-10-3-5-11(6-4-10)23-14(24)13-12(2-1-8-21-13)22-15(23)25-9-7-16(18,19)20/h1-6,8H,7,9H2.
What are the key properties of 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 385.80 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 69441055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).