6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine

C22H18FN3O2S2 — CID 165048685

IUPAC6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine
SMILESCSc1ncc2nc(-c3ccc(CS(=O)(=O)Cc4ccccc4)c(F)c3)ccc2n1
InChIInChI=1S/C22H18FN3O2S2/c1-29-22-24-12-21-20(26-22)10-9-19(25-21)16-7-8-17(18(23)11-16)14-30(27,28)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyPHTUDJWJYBVEMZ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.67
Rot. Bonds6

About 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine

6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine (PubChem CID 165048685) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine
PubChem CID165048685
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine
SMILESCSc1ncc2nc(-c3ccc(CS(=O)(=O)Cc4ccccc4)c(F)c3)ccc2n1
InChIInChI=1S/C22H18FN3O2S2/c1-29-22-24-12-21-20(26-22)10-9-19(25-21)16-7-8-17(18(23)11-16)14-30(27,28)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3
InChIKeyPHTUDJWJYBVEMZ-UHFFFAOYSA-N
XLogP4.67
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine?
The IUPAC name of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine (CID 165048685) is 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine.
What is the SMILES notation for 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine?
The canonical SMILES for 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine is CSc1ncc2nc(-c3ccc(CS(=O)(=O)Cc4ccccc4)c(F)c3)ccc2n1.
What is the InChIKey of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine?
The InChIKey is PHTUDJWJYBVEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c1-29-22-24-12-21-20(26-22)10-9-19(25-21)16-7-8-17(18(23)11-16)14-30(27,28)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3.
What are the key properties of 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine?
6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine has a molecular weight of 439.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylmethyl)-3-fluorophenyl]-2-methylsulfanylpyrido[3,2-d]pyrimidine is sourced from PubChem (CID 165048685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).