methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate

C19H17BrN6O5 — CID 135908793

IUPACmethyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17BrN6O5/c1-24-15-13(16(28)25(2)19(24)30)23-18(20)26(15)8-11(27)12(17(29)31-3)14-21-9-6-4-5-7-10(9)22-14/h4-7,27H,8H2,1-3H3,(H,21,22)/b12-11+
InChIKeyDHFWDCRXDLALFB-VAWYXSNFSA-N
MW489.29 g/mol
LogP1.21
Rot. Bonds4

About methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate

methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate (PubChem CID 135908793) has the molecular formula C19H17BrN6O5 and a molecular weight of 489.29 g/mol. Its IUPAC name is methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate
PubChem CID135908793
Molecular FormulaC19H17BrN6O5
Molecular Weight489.29 g/mol
Exact Mass488.04
IUPAC Namemethyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate
SMILESCOC(=O)/C(=C(/O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17BrN6O5/c1-24-15-13(16(28)25(2)19(24)30)23-18(20)26(15)8-11(27)12(17(29)31-3)14-21-9-6-4-5-7-10(9)22-14/h4-7,27H,8H2,1-3H3,(H,21,22)/b12-11+
InChIKeyDHFWDCRXDLALFB-VAWYXSNFSA-N
XLogP1.21
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135909004
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135993427
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
methyl (E)-2-(1H-benzimidazol-2-yl)-4-(3-chloro-4-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 135883458
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135584491
methyl (Z)-2-(1H-benzimidazol-2-yl)-3-(2-chloro-4,5-difluorophenyl)-3-hydroxyprop-2-enoate
CID 136577543
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 34527991
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enoate
CID 135925556
[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate
CID 135620268

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate (CID 135908793) is methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate is COC(=O)/C(=C(/O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate?
The InChIKey is DHFWDCRXDLALFB-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H17BrN6O5/c1-24-15-13(16(28)25(2)19(24)30)23-18(20)26(15)8-11(27)12(17(29)31-3)14-21-9-6-4-5-7-10(9)22-14/h4-7,27H,8H2,1-3H3,(H,21,22)/b12-11+.
What are the key properties of methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate?
methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate has a molecular weight of 489.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1H-benzimidazol-2-yl)-4-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 135908793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).