5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C15H11FN2O3S — CID 58925921

IUPAC5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3S/c1-22-15-17-13(20)12-9(7-11(19)21-14(12)18-15)5-8-3-2-4-10(16)6-8/h2-4,6-7H,5H2,1H3,(H,17,18,20)
InChIKeyDIPSATCYYFIKRH-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.33
Rot. Bonds3

About 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58925921) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58925921
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCSc1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1
InChIInChI=1S/C15H11FN2O3S/c1-22-15-17-13(20)12-9(7-11(19)21-14(12)18-15)5-8-3-2-4-10(16)6-8/h2-4,6-7H,5H2,1H3,(H,17,18,20)
InChIKeyDIPSATCYYFIKRH-UHFFFAOYSA-N
XLogP2.33
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58925921) is 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CSc1nc2oc(=O)cc(Cc3cccc(F)c3)c2c(=O)[nH]1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is DIPSATCYYFIKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c1-22-15-17-13(20)12-9(7-11(19)21-14(12)18-15)5-8-3-2-4-10(16)6-8/h2-4,6-7H,5H2,1H3,(H,17,18,20).
What are the key properties of 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 318.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2-methylsulfanyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58925921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).