6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

C19H16Cl2F2N4O2S — CID 135180933

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C19H16Cl2F2N4O2S/c1-28-11-5-12(29-2)15(21)13(14(11)20)10-4-9-6-24-18(30-3)26-16(9)17(25-10)27-7-19(22,23)8-27/h4-6H,7-8H2,1-3H3
InChIKeyVAGONNHIJPHDAI-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.19
Rot. Bonds5

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (PubChem CID 135180933) has the molecular formula C19H16Cl2F2N4O2S and a molecular weight of 473.33 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
PubChem CID135180933
Molecular FormulaC19H16Cl2F2N4O2S
Molecular Weight473.33 g/mol
Exact Mass472.03
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CC(F)(F)C3)n2)c1Cl
InChIInChI=1S/C19H16Cl2F2N4O2S/c1-28-11-5-12(29-2)15(21)13(14(11)20)10-4-9-6-24-18(30-3)26-16(9)17(25-10)27-7-19(22,23)8-27/h4-6H,7-8H2,1-3H3
InChIKeyVAGONNHIJPHDAI-UHFFFAOYSA-N
XLogP5.19
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (CID 135180933) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is COc1cc(OC)c(Cl)c(-c2cc3cnc(SC)nc3c(N3CC(F)(F)C3)n2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The InChIKey is VAGONNHIJPHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4O2S/c1-28-11-5-12(29-2)15(21)13(14(11)20)10-4-9-6-24-18(30-3)26-16(9)17(25-10)27-7-19(22,23)8-27/h4-6H,7-8H2,1-3H3.
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine has a molecular weight of 473.33 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(3,3-difluoroazetidin-1-yl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 135180933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).