5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione

C23H25N3O5 — CID 7068240

IUPAC5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCc1ccc(-n2c(O)c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-4-13-5-7-15(8-6-13)26-22(28)19(21(27)25-23(26)29)20-16-12-18(31-3)17(30-2)11-14(16)9-10-24-20/h5-8,11-12,20,24,28H,4,9-10H2,1-3H3,(H,25,27,29)/t20-/m1/s1
InChIKeyXKKPCYRAYWFEQF-HXUWFJFHSA-N
MW423.47 g/mol
LogP2.05
Rot. Bonds5

About 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 7068240) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID7068240
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCc1ccc(-n2c(O)c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-4-13-5-7-15(8-6-13)26-22(28)19(21(27)25-23(26)29)20-16-12-18(31-3)17(30-2)11-14(16)9-10-24-20/h5-8,11-12,20,24,28H,4,9-10H2,1-3H3,(H,25,27,29)/t20-/m1/s1
InChIKeyXKKPCYRAYWFEQF-HXUWFJFHSA-N
XLogP2.05
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5131004
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3326759
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3479756
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1390549
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1400871
1-(4-ethylphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3248607
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3842151
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 3536314
1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 7068271
6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
CID 3402133
(1R)-1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2049394

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 7068240) is 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione is CCc1ccc(-n2c(O)c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is XKKPCYRAYWFEQF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-13-5-7-15(8-6-13)26-22(28)19(21(27)25-23(26)29)20-16-12-18(31-3)17(30-2)11-14(16)9-10-24-20/h5-8,11-12,20,24,28H,4,9-10H2,1-3H3,(H,25,27,29)/t20-/m1/s1.
What are the key properties of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 7068240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).