7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one

C24H22BrN5O3 — CID 123647995

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one
SMILESCc1coc(-c2cccc(Oc3nc4c(n3Cc3cccc(Br)c3)CN(C)C(=O)N4C)c2)n1
InChIInChI=1S/C24H22BrN5O3/c1-15-14-32-22(26-15)17-7-5-9-19(11-17)33-23-27-21-20(13-28(2)24(31)29(21)3)30(23)12-16-6-4-8-18(25)10-16/h4-11,14H,12-13H2,1-3H3
InChIKeyMIIDFOMVPVWKFG-UHFFFAOYSA-N
MW508.38 g/mol
LogP5.45
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one (PubChem CID 123647995) has the molecular formula C24H22BrN5O3 and a molecular weight of 508.38 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one
PubChem CID123647995
Molecular FormulaC24H22BrN5O3
Molecular Weight508.38 g/mol
Exact Mass507.09
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one
SMILESCc1coc(-c2cccc(Oc3nc4c(n3Cc3cccc(Br)c3)CN(C)C(=O)N4C)c2)n1
InChIInChI=1S/C24H22BrN5O3/c1-15-14-32-22(26-15)17-7-5-9-19(11-17)33-23-27-21-20(13-28(2)24(31)29(21)3)30(23)12-16-6-4-8-18(25)10-16/h4-11,14H,12-13H2,1-3H3
InChIKeyMIIDFOMVPVWKFG-UHFFFAOYSA-N
XLogP5.45
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzyl-7-(2-methylpropyl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
CID 4786626
4-[(2,4-Dimethylimidazol-1-yl)methyl]-2-(3-methoxyphenyl)-1,3-oxazole
CID 56659007
2-(3-Ethoxyphenyl)-4-[(2-ethyl-4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56662413
2-(3-Ethoxyphenyl)-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56665945
2-(3-Ethoxyphenyl)-4-[(4-phenylimidazol-1-yl)methyl]-1,3-oxazole
CID 56665950
4-[(2-Ethyl-4-methylimidazol-1-yl)methyl]-2-(3-methoxyphenyl)-1,3-oxazole
CID 56668834
2-(3-Methoxyphenyl)-4-[(4-phenylimidazol-1-yl)methyl]-1,3-oxazole
CID 56680528
[3-Bromo-5-(3,3,3-trifluoropropoxy)phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192373
[3-Bromo-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]-[4-(5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 155192929
3-Benzyl-1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-7-(2-methylpropyl)purine-2,6-dione
CID 112812692
1,3-Dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
CID 17405466
8-Chloro-1,3-dimethyl-7-[(2-phenyl-1,3-oxazol-4-yl)methyl]purine-2,6-dione
CID 4784356

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one (CID 123647995) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one is Cc1coc(-c2cccc(Oc3nc4c(n3Cc3cccc(Br)c3)CN(C)C(=O)N4C)c2)n1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one?
The InChIKey is MIIDFOMVPVWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O3/c1-15-14-32-22(26-15)17-7-5-9-19(11-17)33-23-27-21-20(13-28(2)24(31)29(21)3)30(23)12-16-6-4-8-18(25)10-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one has a molecular weight of 508.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]-6H-purin-2-one is sourced from PubChem (CID 123647995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).