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

C22H24N3O5+ — CID 7068271

IUPAC5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(O)n(-c3ccc(C)cc3)c(=O)[nH]c1=O)[NH2+]CC2
InChIInChI=1S/C22H23N3O5/c1-12-4-6-14(7-5-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)8-9-23-19/h4-7,10-11,19,23,27H,8-9H2,1-3H3,(H,24,26,28)/p+1/t19-/m0/s1
InChIKeyFTTUHUXYQCEQCM-IBGZPJMESA-O
MW410.45 g/mol
LogP0.77
Rot. Bonds4

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

5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 7068271) has the molecular formula C22H24N3O5+ and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID7068271
Molecular FormulaC22H24N3O5+
Molecular Weight410.45 g/mol
Exact Mass410.17
IUPAC Name5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(O)n(-c3ccc(C)cc3)c(=O)[nH]c1=O)[NH2+]CC2
InChIInChI=1S/C22H23N3O5/c1-12-4-6-14(7-5-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)8-9-23-19/h4-7,10-11,19,23,27H,8-9H2,1-3H3,(H,24,26,28)/p+1/t19-/m0/s1
InChIKeyFTTUHUXYQCEQCM-IBGZPJMESA-O
XLogP0.77
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 7068240
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 7082751
1-cyclohexyl-6-hydroxy-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidine-2,4-dione
CID 7447427
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1400871
6-hydroxy-1-phenyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068328
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
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
CID 7441666

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 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) is 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is COc1cc2c(cc1OC)[C@@H](c1c(O)n(-c3ccc(C)cc3)c(=O)[nH]c1=O)[NH2+]CC2.
What is the InChIKey of 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is FTTUHUXYQCEQCM-IBGZPJMESA-O. The full InChI is InChI=1S/C22H23N3O5/c1-12-4-6-14(7-5-12)25-21(27)18(20(26)24-22(25)28)19-15-11-17(30-3)16(29-2)10-13(15)8-9-23-19/h4-7,10-11,19,23,27H,8-9H2,1-3H3,(H,24,26,28)/p+1/t19-/m0/s1.
What are the key properties of 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 410.45 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 7068271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).