N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide

C20H22ClN4O4+ — CID 74512810

IUPACN-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide
SMILESCCOC1=C(C)C=NC2=[N+](C)C(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)C12
InChIInChI=1S/C20H21ClN4O4/c1-5-29-17-12(3)9-22-18-16(17)19(27)25(20(28)24(18)4)10-15(26)23-13-7-6-11(2)14(21)8-13/h6-9,16H,5,10H2,1-4H3/p+1
InChIKeyJUKYUZOVGMSJSB-UHFFFAOYSA-O
MW417.87 g/mol
LogP2.60
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide (PubChem CID 74512810) has the molecular formula C20H22ClN4O4+ and a molecular weight of 417.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide
PubChem CID74512810
Molecular FormulaC20H22ClN4O4+
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide
SMILESCCOC1=C(C)C=NC2=[N+](C)C(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)C12
InChIInChI=1S/C20H21ClN4O4/c1-5-29-17-12(3)9-22-18-16(17)19(27)25(20(28)24(18)4)10-15(26)23-13-7-6-11(2)14(21)8-13/h6-9,16H,5,10H2,1-4H3/p+1
InChIKeyJUKYUZOVGMSJSB-UHFFFAOYSA-O
XLogP2.60
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-ethoxy-6-ethyl-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-(4-ethylphenyl)acetamide
CID 73451365
methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate
CID 73451334
2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 73451453
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126350295
N-(3-chloro-4-methylphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4550903
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126189168
N-(3-chloro-4-methylphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8762067
N-(3-chloro-4-methylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2710976
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184829
N-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)propanamide
CID 19226053
2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126186589

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide (CID 74512810) is N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide is CCOC1=C(C)C=NC2=[N+](C)C(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)C12.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide?
The InChIKey is JUKYUZOVGMSJSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN4O4/c1-5-29-17-12(3)9-22-18-16(17)19(27)25(20(28)24(18)4)10-15(26)23-13-7-6-11(2)14(21)8-13/h6-9,16H,5,10H2,1-4H3/p+1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide has a molecular weight of 417.87 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)acetamide is sourced from PubChem (CID 74512810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).