methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate

C20H19FN2O4S — CID 7338861

IUPACmethyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C)c(Cc3ccc(F)cc3)c(=O)n2C)o1
InChIInChI=1S/C20H19FN2O4S/c1-12-16(10-13-4-6-14(21)7-5-13)18(24)23(2)20(22-12)28-11-15-8-9-17(27-15)19(25)26-3/h4-9H,10-11H2,1-3H3
InChIKeyBRINMLFCLIELQE-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.49
Rot. Bonds6

About methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 7338861) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID7338861
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Namemethyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(C)c(Cc3ccc(F)cc3)c(=O)n2C)o1
InChIInChI=1S/C20H19FN2O4S/c1-12-16(10-13-4-6-14(21)7-5-13)18(24)23(2)20(22-12)28-11-15-8-9-17(27-15)19(25)26-3/h4-9H,10-11H2,1-3H3
InChIKeyBRINMLFCLIELQE-UHFFFAOYSA-N
XLogP3.49
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 7338861) is methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(C)c(Cc3ccc(F)cc3)c(=O)n2C)o1.
What is the InChIKey of methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BRINMLFCLIELQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-12-16(10-13-4-6-14(21)7-5-13)18(24)23(2)20(22-12)28-11-15-8-9-17(27-15)19(25)26-3/h4-9H,10-11H2,1-3H3.
What are the key properties of methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7338861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).