2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

C23H21ClN5O3+ — CID 156591730

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1=C2N=CC=NC2C(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H20ClN5O3/c1-14-4-3-5-15(2)19(14)27-18(30)13-28-21-20(25-10-11-26-21)22(31)29(23(28)32)12-16-6-8-17(24)9-7-16/h3-11,20H,12-13H2,1-2H3/p+1
InChIKeyAFECBJYJHZQUAQ-UHFFFAOYSA-O
MW450.91 g/mol
LogP2.99
Rot. Bonds5

About 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 156591730) has the molecular formula C23H21ClN5O3+ and a molecular weight of 450.91 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID156591730
Molecular FormulaC23H21ClN5O3+
Molecular Weight450.91 g/mol
Exact Mass450.13
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1=C2N=CC=NC2C(=O)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H20ClN5O3/c1-14-4-3-5-15(2)19(14)27-18(30)13-28-21-20(25-10-11-26-21)22(31)29(23(28)32)12-16-6-8-17(24)9-7-16/h3-11,20H,12-13H2,1-2H3/p+1
InChIKeyAFECBJYJHZQUAQ-UHFFFAOYSA-O
XLogP2.99
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75284272
N-[(4-chlorophenyl)methyl]-N'-(2,6-dimethylphenyl)propanediamide
CID 108946748
N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73451784
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)propanamide
CID 100593249
4-[(4-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113107875
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
N-[(4-chlorophenyl)methyl]-3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84566497
2-(4-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 2165744
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17263518
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
3-(4-chlorophenyl)-3-hydroxy-N-(2-hydroxy-6-methylphenyl)propanamide
CID 110009750
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17033143

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 156591730) is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)C[N+]1=C2N=CC=NC2C(=O)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is AFECBJYJHZQUAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClN5O3/c1-14-4-3-5-15(2)19(14)27-18(30)13-28-21-20(25-10-11-26-21)22(31)29(23(28)32)12-16-6-8-17(24)9-7-16/h3-11,20H,12-13H2,1-2H3/p+1.
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 450.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 156591730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).