8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one

C16H15F2N3O2S — CID 143303139

IUPAC8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
SMILESC=C/C(F)=C(C(\F)=C/C)/n1c(=O)ccc2c(C)nc(S(C)=O)nc21
InChIInChI=1S/C16H15F2N3O2S/c1-5-11(17)14(12(18)6-2)21-13(22)8-7-10-9(3)19-16(24(4)23)20-15(10)21/h5-8H,1H2,2-4H3/b12-6+,14-11-
InChIKeyILQMQRHEBXLPAH-XYUQZPHYSA-N
MW351.38 g/mol
LogP3.03
Rot. Bonds4

About 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one

8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 143303139) has the molecular formula C16H15F2N3O2S and a molecular weight of 351.38 g/mol. Its IUPAC name is 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
PubChem CID143303139
Molecular FormulaC16H15F2N3O2S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one
SMILESC=C/C(F)=C(C(\F)=C/C)/n1c(=O)ccc2c(C)nc(S(C)=O)nc21
InChIInChI=1S/C16H15F2N3O2S/c1-5-11(17)14(12(18)6-2)21-13(22)8-7-10-9(3)19-16(24(4)23)20-15(10)21/h5-8H,1H2,2-4H3/b12-6+,14-11-
InChIKeyILQMQRHEBXLPAH-XYUQZPHYSA-N
XLogP3.03
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one (CID 143303139) is 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one is C=C/C(F)=C(C(\F)=C/C)/n1c(=O)ccc2c(C)nc(S(C)=O)nc21.
What is the InChIKey of 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ILQMQRHEBXLPAH-XYUQZPHYSA-N. The full InChI is InChI=1S/C16H15F2N3O2S/c1-5-11(17)14(12(18)6-2)21-13(22)8-7-10-9(3)19-16(24(4)23)20-15(10)21/h5-8H,1H2,2-4H3/b12-6+,14-11-.
What are the key properties of 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one?
8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 351.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3Z,5E)-3,5-difluorohepta-1,3,5-trien-4-yl]-4-methyl-2-methylsulfinylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 143303139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).