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

C24H24N4O5 — CID 4964566

IUPAC1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2c(O)c(C3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C24H24N4O5/c1-27-11-10-15-14-6-4-5-7-16(14)25-20(15)21(27)19-22(29)26-24(31)28(23(19)30)17-12-13(32-2)8-9-18(17)33-3/h4-9,12,21,25,30H,10-11H2,1-3H3,(H,26,29,31)
InChIKeyQHFQOVXEQAHZIT-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.31
Rot. Bonds4

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

1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (PubChem CID 4964566) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
PubChem CID4964566
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2c(O)c(C3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)c1
InChIInChI=1S/C24H24N4O5/c1-27-11-10-15-14-6-4-5-7-16(14)25-20(15)21(27)19-22(29)26-24(31)28(23(19)30)17-12-13(32-2)8-9-18(17)33-3/h4-9,12,21,25,30H,10-11H2,1-3H3,(H,26,29,31)
InChIKeyQHFQOVXEQAHZIT-UHFFFAOYSA-N
XLogP2.31
TPSA112.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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-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-(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-dimethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4834190
6-hydroxy-1-iodo-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4837712
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
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
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-(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-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-(2-ethoxyphenyl)-6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4833833

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 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) is 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is COc1ccc(OC)c(-n2c(O)c(C3c4[nH]c5ccccc5c4CCN3C)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The InChIKey is QHFQOVXEQAHZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-27-11-10-15-14-6-4-5-7-16(14)25-20(15)21(27)19-22(29)26-24(31)28(23(19)30)17-12-13(32-2)8-9-18(17)33-3/h4-9,12,21,25,30H,10-11H2,1-3H3,(H,26,29,31).
What are the key properties of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione has a molecular weight of 448.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 4964566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).