N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide

C21H26N4O5 — CID 53111925

IUPACN-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
SMILESCCOc1ccc(CNC(=O)Cn2ccc3c(=O)n(C)c(=O)n(C)c32)cc1OCC
InChIInChI=1S/C21H26N4O5/c1-5-29-16-8-7-14(11-17(16)30-6-2)12-22-18(26)13-25-10-9-15-19(25)23(3)21(28)24(4)20(15)27/h7-11H,5-6,12-13H2,1-4H3,(H,22,26)
InChIKeyJWGYRUNSUOSBJK-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.15
Rot. Bonds8

About N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide

N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide (PubChem CID 53111925) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
PubChem CID53111925
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
SMILESCCOc1ccc(CNC(=O)Cn2ccc3c(=O)n(C)c(=O)n(C)c32)cc1OCC
InChIInChI=1S/C21H26N4O5/c1-5-29-16-8-7-14(11-17(16)30-6-2)12-22-18(26)13-25-10-9-15-19(25)23(3)21(28)24(4)20(15)27/h7-11H,5-6,12-13H2,1-4H3,(H,22,26)
InChIKeyJWGYRUNSUOSBJK-UHFFFAOYSA-N
XLogP1.15
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-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

N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-[(3-chlorophenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111896
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841715
N-cyclohexyl-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111836
N-(5-chloro-2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111845
N-[(3,4-diethoxyphenyl)methyl]-2-phenoxyacetamide
CID 6472714
N-[(3,4-diethoxyphenyl)methyl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519475
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3,4,5-triethoxybenzamide
CID 5305578
N-[(3,4-diethoxyphenyl)methyl]-3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028275
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 19523413
2-(2,4-dichlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 99993644
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
CID 46364977

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide (CID 53111925) is N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide is CCOc1ccc(CNC(=O)Cn2ccc3c(=O)n(C)c(=O)n(C)c32)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
The InChIKey is JWGYRUNSUOSBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-5-29-16-8-7-14(11-17(16)30-6-2)12-22-18(26)13-25-10-9-15-19(25)23(3)21(28)24(4)20(15)27/h7-11H,5-6,12-13H2,1-4H3,(H,22,26).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide?
N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide is sourced from PubChem (CID 53111925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).