8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione

C14H14BrClN4O2 — CID 130445632

IUPAC8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione
SMILESC=C/C(=C\C=C(/C)Cl)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14BrClN4O2/c1-4-9(6-5-8(2)16)7-20-10-11(17-13(20)15)19(3)14(22)18-12(10)21/h4-6H,1,7H2,2-3H3,(H,18,21,22)/b8-5+,9-6+
InChIKeyAQJHBALIYIGJNX-XVYDYJIPSA-N
MW385.65 g/mol
LogP2.44
Rot. Bonds4

About 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione

8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione (PubChem CID 130445632) has the molecular formula C14H14BrClN4O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione
PubChem CID130445632
Molecular FormulaC14H14BrClN4O2
Molecular Weight385.65 g/mol
Exact Mass384.00
IUPAC Name8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione
SMILESC=C/C(=C\C=C(/C)Cl)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14BrClN4O2/c1-4-9(6-5-8(2)16)7-20-10-11(17-13(20)15)19(3)14(22)18-12(10)21/h4-6H,1,7H2,2-3H3,(H,18,21,22)/b8-5+,9-6+
InChIKeyAQJHBALIYIGJNX-XVYDYJIPSA-N
XLogP2.44
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
pentyl 2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)acetate
CID 3093805
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-7-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 3063551
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 776805
8-bromo-7-[(2-fluoro-4-methylphenyl)methyl]-3-methylpurine-2,6-dione
CID 155654778
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
CID 71962088
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione (CID 130445632) is 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione is C=C/C(=C\C=C(/C)Cl)Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione?
The InChIKey is AQJHBALIYIGJNX-XVYDYJIPSA-N. The full InChI is InChI=1S/C14H14BrClN4O2/c1-4-9(6-5-8(2)16)7-20-10-11(17-13(20)15)19(3)14(22)18-12(10)21/h4-6H,1,7H2,2-3H3,(H,18,21,22)/b8-5+,9-6+.
What are the key properties of 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione?
8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione has a molecular weight of 385.65 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(2E,4E)-5-chloro-2-ethenylhexa-2,4-dienyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 130445632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).