5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C23H25N3O5 — CID 5131004

IUPAC5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c1=O)NCC2
InChIInChI=1S/C23H25N3O5/c1-12-5-6-15(9-13(12)2)26-22(28)19(21(27)25-23(26)29)20-16-11-18(31-4)17(30-3)10-14(16)7-8-24-20/h5-6,9-11,20,24,28H,7-8H2,1-4H3,(H,25,27,29)
InChIKeyATBNPBPGIVDTON-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.10
Rot. Bonds4

About 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 5131004) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID5131004
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c1=O)NCC2
InChIInChI=1S/C23H25N3O5/c1-12-5-6-15(9-13(12)2)26-22(28)19(21(27)25-23(26)29)20-16-11-18(31-4)17(30-3)10-14(16)7-8-24-20/h5-6,9-11,20,24,28H,7-8H2,1-4H3,(H,25,27,29)
InChIKeyATBNPBPGIVDTON-UHFFFAOYSA-N
XLogP2.10
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 5131004) is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is COc1cc2c(cc1OC)C(c1c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c1=O)NCC2.
What is the InChIKey of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ATBNPBPGIVDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-12-5-6-15(9-13(12)2)26-22(28)19(21(27)25-23(26)29)20-16-11-18(31-4)17(30-3)10-14(16)7-8-24-20/h5-6,9-11,20,24,28H,7-8H2,1-4H3,(H,25,27,29).
What are the key properties of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 423.47 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 5131004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).