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

C23H21ClN4O3 — CID 29145551

IUPAC3-(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
SMILESCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H21ClN4O3/c1-26-12-11-16-15-5-3-4-6-17(15)25-19(16)20(26)18-21(29)27(2)23(31)28(22(18)30)14-9-7-13(24)8-10-14/h3-10,20,25,29H,11-12H2,1-2H3/t20-/m0/s1
InChIKeyDDMMLPNCWYTOEX-FQEVSTJZSA-N
MW436.90 g/mol
LogP2.95
Rot. Bonds2

About 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

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 (PubChem CID 29145551) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID29145551
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-(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
SMILESCN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H21ClN4O3/c1-26-12-11-16-15-5-3-4-6-17(15)25-19(16)20(26)18-21(29)27(2)23(31)28(22(18)30)14-9-7-13(24)8-10-14/h3-10,20,25,29H,11-12H2,1-2H3/t20-/m0/s1
InChIKeyDDMMLPNCWYTOEX-FQEVSTJZSA-N
XLogP2.95
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 4869853
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-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-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
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-(2,3-dichlorophenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 143848673
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
3-(4-chlorophenyl)-6-hydroxy-5-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1-methylpyrimidine-2,4-dione
CID 4868894
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(O)n(C)c(=O)n(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 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?
The InChIKey is DDMMLPNCWYTOEX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-26-12-11-16-15-5-3-4-6-17(15)25-19(16)20(26)18-21(29)27(2)23(31)28(22(18)30)14-9-7-13(24)8-10-14/h3-10,20,25,29H,11-12H2,1-2H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.90 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 29145551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).