ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate

C23H25N3O3 — CID 163928985

IUPACethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cn(Cc2ccccc2)c(Nc2cccc(C)c2C)nc1=O
InChIInChI=1S/C23H25N3O3/c1-4-29-21(27)13-19-15-26(14-18-10-6-5-7-11-18)23(25-22(19)28)24-20-12-8-9-16(2)17(20)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,28)
InChIKeyRHBCFACRVPYEAA-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.76
Rot. Bonds7

About ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate

ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate (PubChem CID 163928985) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
PubChem CID163928985
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Nameethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate
SMILESCCOC(=O)Cc1cn(Cc2ccccc2)c(Nc2cccc(C)c2C)nc1=O
InChIInChI=1S/C23H25N3O3/c1-4-29-21(27)13-19-15-26(14-18-10-6-5-7-11-18)23(25-22(19)28)24-20-12-8-9-16(2)17(20)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,28)
InChIKeyRHBCFACRVPYEAA-UHFFFAOYSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate 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-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetaldehyde
CID 134290301
1-benzyl-2-(2-fluoro-3-methylanilino)-5-methoxypyrimidin-4-one
CID 134291629
5-amino-1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
CID 134290153
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]-N-(oxetan-3-yl)acetamide
CID 134291313
1-benzyl-2-(3-chloro-2-methylanilino)-5-[3-(oxetan-3-yl)-2-oxopropyl]pyrimidin-4-one
CID 159303713
1-benzyl-N,N-dimethyl-2-(2-methylanilino)-4-oxopyrimidine-5-carboxamide
CID 134290420
3-[(1-benzyl-5-methoxy-4-oxopyrimidin-2-yl)amino]-4-methylbenzamide
CID 134290313
1-benzyl-5-ethoxy-2-(4-methoxy-2,5-dimethylanilino)pyrimidin-4-one
CID 134290688
2-(3-chloro-2-methylanilino)-5-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 145173983
ethyl 2-(2-benzyl-3-oxopyridazin-4-yl)acetate
CID 68976287
N-(2,3-dimethylphenyl)-1-ethyl-4-methylimidazol-2-amine
CID 106560009

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate?
The IUPAC name of ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate (CID 163928985) is ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate is CCOC(=O)Cc1cn(Cc2ccccc2)c(Nc2cccc(C)c2C)nc1=O.
What is the InChIKey of ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate?
The InChIKey is RHBCFACRVPYEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-29-21(27)13-19-15-26(14-18-10-6-5-7-11-18)23(25-22(19)28)24-20-12-8-9-16(2)17(20)3/h5-12,15H,4,13-14H2,1-3H3,(H,24,25,28).
What are the key properties of ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate?
ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate has a molecular weight of 391.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzyl-2-(2,3-dimethylanilino)-4-oxopyrimidin-5-yl]acetate is sourced from PubChem (CID 163928985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).