methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

C22H18N4O5 — CID 5309646

IUPACmethyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C22H18N4O5/c1-30-15-7-3-6-14(12-15)13-25-18-16(8-4-10-23-18)20(27)26(22(25)29)19-17(21(28)31-2)9-5-11-24-19/h3-12H,13H2,1-2H3
InChIKeyWDDVGIUPHGHGLW-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.79
Rot. Bonds5

About methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 5309646) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID5309646
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Namemethyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C22H18N4O5/c1-30-15-7-3-6-14(12-15)13-25-18-16(8-4-10-23-18)20(27)26(22(25)29)19-17(21(28)31-2)9-5-11-24-19/h3-12H,13H2,1-2H3
InChIKeyWDDVGIUPHGHGLW-UHFFFAOYSA-N
XLogP1.79
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 5309646) is methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is WDDVGIUPHGHGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-30-15-7-3-6-14(12-15)13-25-18-16(8-4-10-23-18)20(27)26(22(25)29)19-17(21(28)31-2)9-5-11-24-19/h3-12H,13H2,1-2H3.
What are the key properties of methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-methoxyphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 5309646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).