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

C24H19ClN4O5 — CID 18569510

IUPACmethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C24H19ClN4O5/c1-34-23(32)16-6-10-18(11-7-16)27-20(30)14-28-19-3-2-12-26-21(19)22(31)29(24(28)33)13-15-4-8-17(25)9-5-15/h2-12H,13-14H2,1H3,(H,27,30)
InChIKeySMWCLRDBNJEJND-UHFFFAOYSA-N
MW478.89 g/mol
LogP2.69
Rot. Bonds6

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

methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 18569510) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID18569510
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Namemethyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc1
InChIInChI=1S/C24H19ClN4O5/c1-34-23(32)16-6-10-18(11-7-16)27-20(30)14-28-19-3-2-12-26-21(19)22(31)29(24(28)33)13-15-4-8-17(25)9-5-15/h2-12H,13-14H2,1H3,(H,27,30)
InChIKeySMWCLRDBNJEJND-UHFFFAOYSA-N
XLogP2.69
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 18569510) is methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ncccc32)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is SMWCLRDBNJEJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-34-23(32)16-6-10-18(11-7-16)27-20(30)14-28-19-3-2-12-26-21(19)22(31)29(24(28)33)13-15-4-8-17(25)9-5-15/h2-12H,13-14H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 478.89 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 18569510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).