2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide

C23H19N5O5 — CID 41240408

IUPAC2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C23H19N5O5/c1-15-7-9-16(10-8-15)13-27-22(30)21-19(6-3-11-24-21)26(23(27)31)14-20(29)25-17-4-2-5-18(12-17)28(32)33/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyXHGMHFASWHEJFB-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.46
Rot. Bonds6

About 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide

2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 41240408) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide
PubChem CID41240408
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C23H19N5O5/c1-15-7-9-16(10-8-15)13-27-22(30)21-19(6-3-11-24-21)26(23(27)31)14-20(29)25-17-4-2-5-18(12-17)28(32)33/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyXHGMHFASWHEJFB-UHFFFAOYSA-N
XLogP2.46
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41240407
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 41233466
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16952012
1-[(3-nitrophenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16952061
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951989
2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505529
1-[(4-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16809673
1-[2-(4-methylphenyl)-2-oxoethyl]-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16951955
4-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzamide
CID 27555504
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopteridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53062752
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951783

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide (CID 41240408) is 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide is Cc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc([N+](=O)[O-])c3)c2=O)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is XHGMHFASWHEJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-15-7-9-16(10-8-15)13-27-22(30)21-19(6-3-11-24-21)26(23(27)31)14-20(29)25-17-4-2-5-18(12-17)28(32)33/h2-12H,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide?
2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 445.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 41240408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).