3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one

C18H16F3N5O3 — CID 5276654

IUPAC3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2nc3c(ncn3COCCO)c(=O)n12
InChIInChI=1S/C18H16F3N5O3/c1-10-13(11-2-4-12(5-3-11)18(19,20)21)23-17-24-15-14(16(28)26(10)17)22-8-25(15)9-29-7-6-27/h2-5,8,27H,6-7,9H2,1H3,(H,23,24)
InChIKeyCCUAAFSWMLJKDR-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.33
Rot. Bonds5

About 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one

3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one (PubChem CID 5276654) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
PubChem CID5276654
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2nc3c(ncn3COCCO)c(=O)n12
InChIInChI=1S/C18H16F3N5O3/c1-10-13(11-2-4-12(5-3-11)18(19,20)21)23-17-24-15-14(16(28)26(10)17)22-8-25(15)9-29-7-6-27/h2-5,8,27H,6-7,9H2,1H3,(H,23,24)
InChIKeyCCUAAFSWMLJKDR-UHFFFAOYSA-N
XLogP2.33
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] acetate
CID 513847
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
[2-amino-9-(2-hydroxyethoxymethyl)-6-oxopurin-1-yl]phosphonic acid
CID 70980906
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
2-[(2-iodo-6-methoxypurin-9-yl)methoxy]ethanol
CID 3011674
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-methyl-5H-imidazo[1,2-a]purin-9-one
CID 11047082
2-[[6-(4-chlorophenyl)-9-oxo-5H-imidazo[1,2-a]purin-3-yl]methoxy]ethyl acetate
CID 10201091
2-[(9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-3-yl)methoxy]ethyl (2R)-2-amino-3-methylbutanoate
CID 25151476
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one?
The IUPAC name of 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one (CID 5276654) is 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one is Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2nc3c(ncn3COCCO)c(=O)n12.
What is the InChIKey of 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one?
The InChIKey is CCUAAFSWMLJKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-10-13(11-2-4-12(5-3-11)18(19,20)21)23-17-24-15-14(16(28)26(10)17)22-8-25(15)9-29-7-6-27/h2-5,8,27H,6-7,9H2,1H3,(H,23,24).
What are the key properties of 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one?
3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one has a molecular weight of 407.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one is sourced from PubChem (CID 5276654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).