6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

C17H15F2N3O3S — CID 59681427

IUPAC6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@H](C)O)c2n1
InChIInChI=1S/C17H15F2N3O3S/c1-9(23)8-22-15-10(7-20-17(21-15)26-2)5-14(16(22)24)25-13-4-3-11(18)6-12(13)19/h3-7,9,23H,8H2,1-2H3/t9-/m0/s1
InChIKeyVMMYKRPTYYWBBH-VIFPVBQESA-N
MW379.39 g/mol
LogP2.96
Rot. Bonds5

About 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 59681427) has the molecular formula C17H15F2N3O3S and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
PubChem CID59681427
Molecular FormulaC17H15F2N3O3S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
SMILESCSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@H](C)O)c2n1
InChIInChI=1S/C17H15F2N3O3S/c1-9(23)8-22-15-10(7-20-17(21-15)26-2)5-14(16(22)24)25-13-4-3-11(18)6-12(13)19/h3-7,9,23H,8H2,1-2H3/t9-/m0/s1
InChIKeyVMMYKRPTYYWBBH-VIFPVBQESA-N
XLogP2.96
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one (CID 59681427) is 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is CSc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C[C@H](C)O)c2n1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VMMYKRPTYYWBBH-VIFPVBQESA-N. The full InChI is InChI=1S/C17H15F2N3O3S/c1-9(23)8-22-15-10(7-20-17(21-15)26-2)5-14(16(22)24)25-13-4-3-11(18)6-12(13)19/h3-7,9,23H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one?
6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 379.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-8-[(2S)-2-hydroxypropyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 59681427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).