3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate

C26H26N4O5 — CID 163497718

IUPAC3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCc1ccc(Cc2c(Oc3ccc(C)nc3)cnc3c2c(=O)n(CCCOC=O)c(=O)n3C)cc1
InChIInChI=1S/C26H26N4O5/c1-17-5-8-19(9-6-17)13-21-22(35-20-10-7-18(2)27-14-20)15-28-24-23(21)25(32)30(26(33)29(24)3)11-4-12-34-16-31/h5-10,14-16H,4,11-13H2,1-3H3
InChIKeyCSDARIZNTALVGD-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.05
Rot. Bonds9

About 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 163497718) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate
PubChem CID163497718
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCc1ccc(Cc2c(Oc3ccc(C)nc3)cnc3c2c(=O)n(CCCOC=O)c(=O)n3C)cc1
InChIInChI=1S/C26H26N4O5/c1-17-5-8-19(9-6-17)13-21-22(35-20-10-7-18(2)27-14-20)15-28-24-23(21)25(32)30(26(33)29(24)3)11-4-12-34-16-31/h5-10,14-16H,4,11-13H2,1-3H3
InChIKeyCSDARIZNTALVGD-UHFFFAOYSA-N
XLogP3.05
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-pyridin-3-yloxypyrido[2,3-d]pyrimidine-2,4-dione
CID 118875495
3-[5-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-6-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-3-yl]propyl formate
CID 118875886
3-butyl-5-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-1-methyl-6-[3-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
CID 158442618
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione
CID 118875505
lithium;3-(3-hydroxypropyl)-1-methyl-5-(3-methylbutyl)-6-propan-2-yloxypyrido[2,3-d]pyrimidine-2,4-dione;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-propan-2-yloxypyrido[2,3-d]pyrimidin-3-yl]propyl formate;hydroxide;hydrate
CID 161032898
3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
CID 118875469
3-[5-benzyl-2,4-dioxo-6-(3-propan-2-ylphenoxy)-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
CID 118900403
5-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-6-[(6-methyl-3-pyridinyl)oxy]-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 118875550
5-benzyl-1-methyl-6-propan-2-yloxy-3-propylpyrido[2,3-d]pyrimidine-2,4-dione
CID 145017403
6-(3-fluorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 145017535
3-butyl-5-(1-hydroxy-3-methylbutyl)-1-methyl-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidine-2,4-dione;formic acid;3-[1-methyl-5-(3-methylbutyl)-2,4-dioxo-6-[3-(trifluoromethoxy)phenoxy]pyrido[2,3-d]pyrimidin-3-yl]propyl formate;zinc
CID 161370351
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 163497718) is 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate is Cc1ccc(Cc2c(Oc3ccc(C)nc3)cnc3c2c(=O)n(CCCOC=O)c(=O)n3C)cc1.
What is the InChIKey of 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The InChIKey is CSDARIZNTALVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-17-5-8-19(9-6-17)13-21-22(35-20-10-7-18(2)27-14-20)15-28-24-23(21)25(32)30(26(33)29(24)3)11-4-12-34-16-31/h5-10,14-16H,4,11-13H2,1-3H3.
What are the key properties of 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate?
3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 474.52 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-[(4-methylphenyl)methyl]-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 163497718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).