1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione

C24H25N4O3+ — CID 7068427

IUPAC1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C24H24N4O3/c1-13-7-6-10-18(14(13)2)28-23(30)19(22(29)26-24(28)31)21-20-16(11-12-27(21)3)15-8-4-5-9-17(15)25-20/h4-10,21,25,30H,11-12H2,1-3H3,(H,26,29,31)/p+1/t21-/m1/s1
InChIKeyQORLVXQBHUPOLN-OAQYLSRUSA-O
MW417.49 g/mol
LogP1.49
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione

1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione (PubChem CID 7068427) has the molecular formula C24H25N4O3+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
PubChem CID7068427
Molecular FormulaC24H25N4O3+
Molecular Weight417.49 g/mol
Exact Mass417.19
IUPAC Name1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C)c(=O)[nH]c2=O)c1C
InChIInChI=1S/C24H24N4O3/c1-13-7-6-10-18(14(13)2)28-23(30)19(22(29)26-24(28)31)21-20-16(11-12-27(21)3)15-8-4-5-9-17(15)25-20/h4-10,21,25,30H,11-12H2,1-3H3,(H,26,29,31)/p+1/t21-/m1/s1
InChIKeyQORLVXQBHUPOLN-OAQYLSRUSA-O
XLogP1.49
TPSA95.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-hydroxy-1-(2-methoxyphenyl)-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068500
1-(4-fluorophenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068435
1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 27506278
6-hydroxy-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione
CID 7068562
1-butyl-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068480
3-(2,3-dimethylphenyl)-1H-quinazoline-2,4-dione
CID 12845269
1-(2,5-dimethylphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4869897
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764
1-(2-ethoxyphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 27490923
1-(3,5-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 8016190
6-hydroxy-2,2-dimethyl-5-[(1S)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]-1,3-dioxin-4-one
CID 7096872
5-[(1R)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 7068585

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione (CID 7068427) is 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione is Cc1cccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C)c(=O)[nH]c2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
The InChIKey is QORLVXQBHUPOLN-OAQYLSRUSA-O. The full InChI is InChI=1S/C24H24N4O3/c1-13-7-6-10-18(14(13)2)28-23(30)19(22(29)26-24(28)31)21-20-16(11-12-27(21)3)15-8-4-5-9-17(15)25-20/h4-10,21,25,30H,11-12H2,1-3H3,(H,26,29,31)/p+1/t21-/m1/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione?
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione has a molecular weight of 417.49 g/mol, XLogP of 1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 7068427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).