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

C23H33N3O5 — CID 8993275

IUPACethyl (4R)-6-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3cc(OCC)c(OCC)cc3C2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C23H33N3O5/c1-5-17-21(22(27)31-8-4)18(25-23(28)24-17)14-26-10-9-15-11-19(29-6-2)20(30-7-3)12-16(15)13-26/h11-12,17H,5-10,13-14H2,1-4H3,(H2,24,25,28)/t17-/m1/s1
InChIKeyIHTIMACIFWGTHP-QGZVFWFLSA-N
MW431.53 g/mol
LogP2.75
Rot. Bonds9

About 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

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 (PubChem CID 8993275) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4R)-6-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8993275
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nameethyl (4R)-6-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCc3cc(OCC)c(OCC)cc3C2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C23H33N3O5/c1-5-17-21(22(27)31-8-4)18(25-23(28)24-17)14-26-10-9-15-11-19(29-6-2)20(30-7-3)12-16(15)13-26/h11-12,17H,5-10,13-14H2,1-4H3,(H2,24,25,28)/t17-/m1/s1
InChIKeyIHTIMACIFWGTHP-QGZVFWFLSA-N
XLogP2.75
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8555991
ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9134546
ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8691577
ethyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082810
ethyl (4R)-4-(2-ethoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184175
ethyl 4-(2-ethoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366461
ethyl 6-[[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24507515
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCc3cc(OCC)c(OCC)cc3C2)NC(=O)N[C@@H]1CC.
What is the InChIKey of 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?
The InChIKey is IHTIMACIFWGTHP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-5-17-21(22(27)31-8-4)18(25-23(28)24-17)14-26-10-9-15-11-19(29-6-2)20(30-7-3)12-16(15)13-26/h11-12,17H,5-10,13-14H2,1-4H3,(H2,24,25,28)/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.53 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 8993275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).