[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid

C28H30BrN3O4 — CID 67893011

IUPAC[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid
SMILESCCc1nc(C)c(C)c(=O)n1Cc1ccc2c(-c3ccccc3N(C(=O)O)C(C)(C)C)oc(Br)c2c1
InChIInChI=1S/C28H30BrN3O4/c1-7-23-30-17(3)16(2)26(33)31(23)15-18-12-13-19-21(14-18)25(29)36-24(19)20-10-8-9-11-22(20)32(27(34)35)28(4,5)6/h8-14H,7,15H2,1-6H3,(H,34,35)
InChIKeyJMRFZKVGODHMEN-UHFFFAOYSA-N
MW552.47 g/mol
LogP6.93
Rot. Bonds5

About [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid

[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid (PubChem CID 67893011) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid
PubChem CID67893011
Molecular FormulaC28H30BrN3O4
Molecular Weight552.47 g/mol
Exact Mass551.14
IUPAC Name[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid
SMILESCCc1nc(C)c(C)c(=O)n1Cc1ccc2c(-c3ccccc3N(C(=O)O)C(C)(C)C)oc(Br)c2c1
InChIInChI=1S/C28H30BrN3O4/c1-7-23-30-17(3)16(2)26(33)31(23)15-18-12-13-19-21(14-18)25(29)36-24(19)20-10-8-9-11-22(20)32(27(34)35)28(4,5)6/h8-14H,7,15H2,1-6H3,(H,34,35)
InChIKeyJMRFZKVGODHMEN-UHFFFAOYSA-N
XLogP6.93
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
CID 67893010
[2-[3-bromo-5-[(2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]phenyl]-tert-butylcarbamic acid
CID 67824689
N-[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10348296
2-[3-bromo-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]benzoic acid
CID 67824757
[2-[3-bromo-5-[(6-bromo-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-benzofuran-1-yl]-6-fluorophenyl] carbamate
CID 174369214
3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022800
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
2-[3-chloro-5-[[2-ethyl-5-(hydroxymethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-benzofuran-1-yl]benzoic acid
CID 67824678
3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
CID 70985233
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
CID 19026320
ethyl 3-[[2-(2-aminophenyl)-3-bromo-1-benzofuran-5-yl]methyl]-2,5-dimethylimidazole-4-carboxylate
CID 10027619

Frequently Asked Questions

What is the IUPAC name of [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid?
The IUPAC name of [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid (CID 67893011) is [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid.
What is the SMILES notation for [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid?
The canonical SMILES for [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid is CCc1nc(C)c(C)c(=O)n1Cc1ccc2c(-c3ccccc3N(C(=O)O)C(C)(C)C)oc(Br)c2c1.
What is the InChIKey of [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid?
The InChIKey is JMRFZKVGODHMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-7-23-30-17(3)16(2)26(33)31(23)15-18-12-13-19-21(14-18)25(29)36-24(19)20-10-8-9-11-22(20)32(27(34)35)28(4,5)6/h8-14H,7,15H2,1-6H3,(H,34,35).
What are the key properties of [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid?
[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid has a molecular weight of 552.47 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-2-benzofuran-1-yl]phenyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67893011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).