5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione

C17H15ClFN3O2S — CID 18585335

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cnc2c(c1SCc1c(F)cccc1Cl)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H15ClFN3O2S/c1-9-7-20-15-13(16(23)22(3)17(24)21(15)2)14(9)25-8-10-11(18)5-4-6-12(10)19/h4-7H,8H2,1-3H3
InChIKeyGNUJTPDQTSBQLP-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.03
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 18585335) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID18585335
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1cnc2c(c1SCc1c(F)cccc1Cl)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H15ClFN3O2S/c1-9-7-20-15-13(16(23)22(3)17(24)21(15)2)14(9)25-8-10-11(18)5-4-6-12(10)19/h4-7H,8H2,1-3H3
InChIKeyGNUJTPDQTSBQLP-UHFFFAOYSA-N
XLogP3.03
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 18585335) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cc1cnc2c(c1SCc1c(F)cccc1Cl)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GNUJTPDQTSBQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c1-9-7-20-15-13(16(23)22(3)17(24)21(15)2)14(9)25-8-10-11(18)5-4-6-12(10)19/h4-7H,8H2,1-3H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 379.84 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 18585335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).