7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

C21H19N7O5 — CID 155548843

IUPAC7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc2oc(=O)cc(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)c2c1
InChIInChI=1S/C21H19N7O5/c1-25-19-18(20(30)26(2)21(25)31)27(11-22-19)9-13-10-28(24-23-13)8-12-6-17(29)33-16-5-4-14(32-3)7-15(12)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyUJSMEQQGGHARDY-UHFFFAOYSA-N
MW449.43 g/mol
LogP0.24
Rot. Bonds5

About 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 155548843) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID155548843
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc2oc(=O)cc(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)c2c1
InChIInChI=1S/C21H19N7O5/c1-25-19-18(20(30)26(2)21(25)31)27(11-22-19)9-13-10-28(24-23-13)8-12-6-17(29)33-16-5-4-14(32-3)7-15(12)16/h4-7,10-11H,8-9H2,1-3H3
InChIKeyUJSMEQQGGHARDY-UHFFFAOYSA-N
XLogP0.24
TPSA131.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

6-methoxy-4-[[4-(4-methoxyphenyl)triazol-1-yl]methyl]chromen-2-one
CID 177393399
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
7-[[1-(2-hydroxybutyl)triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 102488679
7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 40666106
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 146136750
4-(chloromethyl)-7-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methoxy]chromen-2-one
CID 164517082
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
4-(2-bromoethyl)-6-methoxychromen-2-one
CID 174375390
6-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 6485174
N-[(2,5-dimethoxyphenyl)methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 33103949
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
7-[[3-(2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 4907638

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 155548843) is 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc2oc(=O)cc(Cn3cc(Cn4cnc5c4c(=O)n(C)c(=O)n5C)nn3)c2c1.
What is the InChIKey of 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UJSMEQQGGHARDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c1-25-19-18(20(30)26(2)21(25)31)27(11-22-19)9-13-10-28(24-23-13)8-12-6-17(29)33-16-5-4-14(32-3)7-15(12)16/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 449.43 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(6-methoxy-2-oxochromen-4-yl)methyl]triazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 155548843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).