6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

C22H16F3N3O2S — CID 146283443

IUPAC6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(-c3ccccc3F)n2)c1F
InChIInChI=1S/C22H16F3N3O2S/c1-29-15-9-16(30-2)19(25)17(18(15)24)14-8-11-10-26-22(31-3)28-20(11)21(27-14)12-6-4-5-7-13(12)23/h4-10H,1-3H3
InChIKeyQVXAJOIUZDSKEY-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.52
Rot. Bonds5

About 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine

6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (PubChem CID 146283443) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
PubChem CID146283443
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine
SMILESCOc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(-c3ccccc3F)n2)c1F
InChIInChI=1S/C22H16F3N3O2S/c1-29-15-9-16(30-2)19(25)17(18(15)24)14-8-11-10-26-22(31-3)28-20(11)21(27-14)12-6-4-5-7-13(12)23/h4-10H,1-3H3
InChIKeyQVXAJOIUZDSKEY-UHFFFAOYSA-N
XLogP5.52
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The IUPAC name of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine (CID 146283443) is 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is COc1cc(OC)c(F)c(-c2cc3cnc(SC)nc3c(-c3ccccc3F)n2)c1F.
What is the InChIKey of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
The InChIKey is QVXAJOIUZDSKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-29-15-9-16(30-2)19(25)17(18(15)24)14-8-11-10-26-22(31-3)28-20(11)21(27-14)12-6-4-5-7-13(12)23/h4-10H,1-3H3.
What are the key properties of 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine?
6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine has a molecular weight of 443.45 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(2-fluorophenyl)-2-methylsulfanylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 146283443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).