methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C22H18N4O4 — CID 67862096

IUPACmethyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(Cc3ccc(C)cn3)c(=O)c3cccnc32)c1
InChIInChI=1S/C22H18N4O4/c1-14-8-9-16(24-12-14)13-25-20(27)18-7-4-10-23-19(18)26(22(25)29)17-6-3-5-15(11-17)21(28)30-2/h3-12H,13H2,1-2H3
InChIKeyFRMLXHLNQCOKDB-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.09
Rot. Bonds4

About methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 67862096) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID67862096
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Namemethyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(Cc3ccc(C)cn3)c(=O)c3cccnc32)c1
InChIInChI=1S/C22H18N4O4/c1-14-8-9-16(24-12-14)13-25-20(27)18-7-4-10-23-19(18)26(22(25)29)17-6-3-5-15(11-17)21(28)30-2/h3-12H,13H2,1-2H3
InChIKeyFRMLXHLNQCOKDB-UHFFFAOYSA-N
XLogP2.09
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 67862096) is methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(Cc3ccc(C)cn3)c(=O)c3cccnc32)c1.
What is the InChIKey of methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is FRMLXHLNQCOKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-14-8-9-16(24-12-14)13-25-20(27)18-7-4-10-23-19(18)26(22(25)29)17-6-3-5-15(11-17)21(28)30-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 402.41 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(5-methyl-2-pyridinyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 67862096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).