2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C15H12F3N3O2S — CID 135439665

IUPAC2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C15H12F3N3O2S/c1-24-14-20-12-11(13(23)21-14)9(6-10(22)19-12)7-2-4-8(5-3-7)15(16,17)18/h2-5,9H,6H2,1H3,(H2,19,20,21,22,23)
InChIKeyVYUOXCWFINSTQD-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.98
Rot. Bonds2

About 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135439665) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135439665
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2
InChIInChI=1S/C15H12F3N3O2S/c1-24-14-20-12-11(13(23)21-14)9(6-10(22)19-12)7-2-4-8(5-3-7)15(16,17)18/h2-5,9H,6H2,1H3,(H2,19,20,21,22,23)
InChIKeyVYUOXCWFINSTQD-UHFFFAOYSA-N
XLogP2.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135439665) is 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is CSc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2.
What is the InChIKey of 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VYUOXCWFINSTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-24-14-20-12-11(13(23)21-14)9(6-10(22)19-12)7-2-4-8(5-3-7)15(16,17)18/h2-5,9H,6H2,1H3,(H2,19,20,21,22,23).
What are the key properties of 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 355.34 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135439665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).