methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate

C23H18FN3O4 — CID 18569551

IUPACmethyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C23H18FN3O4/c1-31-22(29)17-8-4-15(5-9-17)13-26-19-3-2-12-25-20(19)21(28)27(23(26)30)14-16-6-10-18(24)11-7-16/h2-12H,13-14H2,1H3
InChIKeyRVLKPODAMORWBA-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate

methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate (PubChem CID 18569551) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
PubChem CID18569551
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC Namemethyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C23H18FN3O4/c1-31-22(29)17-8-4-15(5-9-17)13-26-19-3-2-12-25-20(19)21(28)27(23(26)30)14-16-6-10-18(24)11-7-16/h2-12H,13-14H2,1H3
InChIKeyRVLKPODAMORWBA-UHFFFAOYSA-N
XLogP2.58
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate (CID 18569551) is methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc1.
What is the InChIKey of methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
The InChIKey is RVLKPODAMORWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-31-22(29)17-8-4-15(5-9-17)13-26-19-3-2-12-25-20(19)21(28)27(23(26)30)14-16-6-10-18(24)11-7-16/h2-12H,13-14H2,1H3.
What are the key properties of methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate?
methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate has a molecular weight of 419.41 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 18569551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).