ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H29N3O5 — CID 42913712

IUPACethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)NC1CC
InChIInChI=1S/C21H29N3O5/c1-5-15-19(20(25)29-6-2)16(23-21(26)22-15)12-24-8-7-13-9-17(27-3)18(28-4)10-14(13)11-24/h9-10,15H,5-8,11-12H2,1-4H3,(H2,22,23,26)
InChIKeyTUABKXWWHIBICA-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.97
Rot. Bonds7

About ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42913712) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42913712
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nameethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)NC1CC
InChIInChI=1S/C21H29N3O5/c1-5-15-19(20(25)29-6-2)16(23-21(26)22-15)12-24-8-7-13-9-17(27-3)18(28-4)10-14(13)11-24/h9-10,15H,5-8,11-12H2,1-4H3,(H2,22,23,26)
InChIKeyTUABKXWWHIBICA-UHFFFAOYSA-N
XLogP1.97
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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

ethyl (4R)-6-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8993275
ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8555991
ethyl (4R)-4-ethyl-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31489643
ethyl 4-ethyl-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082806
ethyl (4S)-6-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 129419939
ethyl (4S)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184399
ethyl (4S)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184381
ethyl (4R)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183846
ethyl 4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18088676
ethyl (4S)-4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8805637
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192
ethyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082810

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42913712) is ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCc3cc(OC)c(OC)cc3C2)NC(=O)NC1CC.
What is the InChIKey of ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TUABKXWWHIBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-5-15-19(20(25)29-6-2)16(23-21(26)22-15)12-24-8-7-13-9-17(27-3)18(28-4)10-14(13)11-24/h9-10,15H,5-8,11-12H2,1-4H3,(H2,22,23,26).
What are the key properties of ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42913712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).