6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione

C16H15IN4O3 — CID 4837712

IUPAC6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCN1CCc2c([nH]c3ccccc23)C1c1c(O)n(I)c(=O)[nH]c1=O
InChIInChI=1S/C16H15IN4O3/c1-20-7-6-9-8-4-2-3-5-10(8)18-12(9)13(20)11-14(22)19-16(24)21(17)15(11)23/h2-5,13,18,23H,6-7H2,1H3,(H,19,22,24)
InChIKeyGIQOXURTNHCSJN-UHFFFAOYSA-N
MW438.23 g/mol
LogP1.50
Rot. Bonds1

About 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione

6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (PubChem CID 4837712) has the molecular formula C16H15IN4O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
PubChem CID4837712
Molecular FormulaC16H15IN4O3
Molecular Weight438.23 g/mol
Exact Mass438.02
IUPAC Name6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCN1CCc2c([nH]c3ccccc23)C1c1c(O)n(I)c(=O)[nH]c1=O
InChIInChI=1S/C16H15IN4O3/c1-20-7-6-9-8-4-2-3-5-10(8)18-12(9)13(20)11-14(22)19-16(24)21(17)15(11)23/h2-5,13,18,23H,6-7H2,1H3,(H,19,22,24)
InChIKeyGIQOXURTNHCSJN-UHFFFAOYSA-N
XLogP1.50
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 7068573
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
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
6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
CID 29145643
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-[(1R)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29146308
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4964566
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
3-(4-chlorophenyl)-6-hydroxy-1-methyl-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 29145551
1-tert-butyl-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
CID 29055051
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
6-hydroxy-3-(4-methoxyphenyl)-1-methyl-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4869853
5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-phenylethyl]pyrimidine-2,4-dione
CID 98369073

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (CID 4837712) is 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is CN1CCc2c([nH]c3ccccc23)C1c1c(O)n(I)c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The InChIKey is GIQOXURTNHCSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O3/c1-20-7-6-9-8-4-2-3-5-10(8)18-12(9)13(20)11-14(22)19-16(24)21(17)15(11)23/h2-5,13,18,23H,6-7H2,1H3,(H,19,22,24).
What are the key properties of 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione has a molecular weight of 438.23 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 4837712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).