1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione

C25H26N4O3 — CID 27506278

IUPAC1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-4-28-13-12-17-16-9-5-6-10-18(16)26-21(17)22(28)20-23(30)27-25(32)29(24(20)31)19-11-7-8-14(2)15(19)3/h5-11,22,26,31H,4,12-13H2,1-3H3,(H,27,30,32)/t22-/m0/s1
InChIKeyLPIWZHVGQHUBMO-QFIPXVFZSA-N
MW430.51 g/mol
LogP3.30
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione

1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 27506278) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
PubChem CID27506278
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione
SMILESCCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O3/c1-4-28-13-12-17-16-9-5-6-10-18(16)26-21(17)22(28)20-23(30)27-25(32)29(24(20)31)19-11-7-8-14(2)15(19)3/h5-11,22,26,31H,4,12-13H2,1-3H3,(H,27,30,32)/t22-/m0/s1
InChIKeyLPIWZHVGQHUBMO-QFIPXVFZSA-N
XLogP3.30
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
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-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
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-(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
3-(2,3-dimethylphenyl)-1H-quinazoline-2,4-dione
CID 12845269
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 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) is 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione is CCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is LPIWZHVGQHUBMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-4-28-13-12-17-16-9-5-6-10-18(16)26-21(17)22(28)20-23(30)27-25(32)29(24(20)31)19-11-7-8-14(2)15(19)3/h5-11,22,26,31H,4,12-13H2,1-3H3,(H,27,30,32)/t22-/m0/s1.
What are the key properties of 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione?
1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 430.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-5-[(1S)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 27506278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).