methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate

C21H17FN4O5S — CID 16814163

IUPACmethyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C21H17FN4O5S/c1-25-17-15(19(27)26(2)21(25)29)18(24-16(23-17)11-4-6-12(22)7-5-11)32-10-13-8-9-14(31-13)20(28)30-3/h4-9H,10H2,1-3H3
InChIKeyQGLKPYMHLJHZFZ-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.51
Rot. Bonds5

About methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 16814163) has the molecular formula C21H17FN4O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID16814163
Molecular FormulaC21H17FN4O5S
Molecular Weight456.46 g/mol
Exact Mass456.09
IUPAC Namemethyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C21H17FN4O5S/c1-25-17-15(19(27)26(2)21(25)29)18(24-16(23-17)11-4-6-12(22)7-5-11)32-10-13-8-9-14(31-13)20(28)30-3/h4-9H,10H2,1-3H3
InChIKeyQGLKPYMHLJHZFZ-UHFFFAOYSA-N
XLogP2.51
TPSA109.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate (CID 16814163) is methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(-c3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)o1.
What is the InChIKey of methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is QGLKPYMHLJHZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5S/c1-25-17-15(19(27)26(2)21(25)29)18(24-16(23-17)11-4-6-12(22)7-5-11)32-10-13-8-9-14(31-13)20(28)30-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 16814163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).