methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C23H23FN4O5 — CID 15951617

IUPACmethyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(C)=O)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C23H23FN4O5/c1-13(29)26-16-6-8-17(9-7-16)28-21(30)19-11-15(24)12-25-20(19)27(23(28)32)18-5-3-4-14(10-18)22(31)33-2/h3-5,10-12,16-17H,6-9H2,1-2H3,(H,26,29)
InChIKeyKHTOYKNXYYGBDU-UHFFFAOYSA-N
MW454.46 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15951617) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID15951617
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Namemethyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(C)=O)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C23H23FN4O5/c1-13(29)26-16-6-8-17(9-7-16)28-21(30)19-11-15(24)12-25-20(19)27(23(28)32)18-5-3-4-14(10-18)22(31)33-2/h3-5,10-12,16-17H,6-9H2,1-2H3,(H,26,29)
InChIKeyKHTOYKNXYYGBDU-UHFFFAOYSA-N
XLogP2.09
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15951617) is methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(C)=O)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is KHTOYKNXYYGBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-13(29)26-16-6-8-17(9-7-16)28-21(30)19-11-15(24)12-25-20(19)27(23(28)32)18-5-3-4-14(10-18)22(31)33-2/h3-5,10-12,16-17H,6-9H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 454.46 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-acetamidocyclohexyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15951617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).