8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

C18H19BrN6O4 — CID 136767146

IUPAC8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N/N=C\c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19BrN6O4/c1-5-6-25-13-15(23(2)18(28)24(3)16(13)27)21-17(25)22-20-9-10-7-11(19)14(26)12(8-10)29-4/h5,7-9,26H,1,6H2,2-4H3,(H,21,22)/b20-9-
InChIKeyPABRJUUAHRWKMP-UKWGHVSLSA-N
MW463.29 g/mol
LogP1.54
Rot. Bonds6

About 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (PubChem CID 136767146) has the molecular formula C18H19BrN6O4 and a molecular weight of 463.29 g/mol. Its IUPAC name is 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
PubChem CID136767146
Molecular FormulaC18H19BrN6O4
Molecular Weight463.29 g/mol
Exact Mass462.07
IUPAC Name8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(N/N=C\c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19BrN6O4/c1-5-6-25-13-15(23(2)18(28)24(3)16(13)27)21-17(25)22-20-9-10-7-11(19)14(26)12(8-10)29-4/h5,7-9,26H,1,6H2,2-4H3,(H,21,22)/b20-9-
InChIKeyPABRJUUAHRWKMP-UKWGHVSLSA-N
XLogP1.54
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione (CID 136767146) is 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is C=CCn1c(N/N=C\c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
The InChIKey is PABRJUUAHRWKMP-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H19BrN6O4/c1-5-6-25-13-15(23(2)18(28)24(3)16(13)27)21-17(25)22-20-9-10-7-11(19)14(26)12(8-10)29-4/h5,7-9,26H,1,6H2,2-4H3,(H,21,22)/b20-9-.
What are the key properties of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione?
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione has a molecular weight of 463.29 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 136767146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).