5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione

C22H23N3O5 — CID 3326759

IUPAC5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(-c3cccc(C)c3)c(=O)[nH]c1=O)NCC2
InChIInChI=1S/C22H23N3O5/c1-12-5-4-6-14(9-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)7-8-23-19/h4-6,9-11,19,23,27H,7-8H2,1-3H3,(H,24,26,28)
InChIKeyCYBNFGGSFOUVGC-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.79
Rot. Bonds4

About 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3326759) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
PubChem CID3326759
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(-c3cccc(C)c3)c(=O)[nH]c1=O)NCC2
InChIInChI=1S/C22H23N3O5/c1-12-5-4-6-14(9-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)7-8-23-19/h4-6,9-11,19,23,27H,7-8H2,1-3H3,(H,24,26,28)
InChIKeyCYBNFGGSFOUVGC-UHFFFAOYSA-N
XLogP1.79
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.79
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)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione (CID 3326759) is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione is COc1cc2c(cc1OC)C(c1c(O)n(-c3cccc(C)c3)c(=O)[nH]c1=O)NCC2.
What is the InChIKey of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is CYBNFGGSFOUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-12-5-4-6-14(9-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)7-8-23-19/h4-6,9-11,19,23,27H,7-8H2,1-3H3,(H,24,26,28).
What are the key properties of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 409.44 g/mol, XLogP of 1.79, 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)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3326759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).