2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C15H17BrN4O3 — CID 136787917

IUPAC2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=N\Nc2nc(C)c(C)c(=O)[nH]2)cc(Br)c1O
InChIInChI=1S/C15H17BrN4O3/c1-4-23-12-6-10(5-11(16)13(12)21)7-17-20-15-18-9(3)8(2)14(22)19-15/h5-7,21H,4H2,1-3H3,(H2,18,19,20,22)/b17-7-
InChIKeyNDDXXCOMEQNBCY-IDUWFGFVSA-N
MW381.23 g/mol
LogP2.70
Rot. Bonds5

About 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136787917) has the molecular formula C15H17BrN4O3 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136787917
Molecular FormulaC15H17BrN4O3
Molecular Weight381.23 g/mol
Exact Mass380.05
IUPAC Name2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCCOc1cc(/C=N\Nc2nc(C)c(C)c(=O)[nH]2)cc(Br)c1O
InChIInChI=1S/C15H17BrN4O3/c1-4-23-12-6-10(5-11(16)13(12)21)7-17-20-15-18-9(3)8(2)14(22)19-15/h5-7,21H,4H2,1-3H3,(H2,18,19,20,22)/b17-7-
InChIKeyNDDXXCOMEQNBCY-IDUWFGFVSA-N
XLogP2.70
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-[(3-bromo-4-propoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787860
4-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-bromo-6-ethoxyphenol
CID 135590048
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
2-[(2Z)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787887
2-bromo-6-ethoxy-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenol
CID 136712180
2-bromo-6-ethoxy-4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136786911
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
N'-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135433204
2-[(2Z)-2-[(3-butoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787903
[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]urea
CID 135851177
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
2-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787784

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 136787917) is 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one is CCOc1cc(/C=N\Nc2nc(C)c(C)c(=O)[nH]2)cc(Br)c1O.
What is the InChIKey of 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is NDDXXCOMEQNBCY-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H17BrN4O3/c1-4-23-12-6-10(5-11(16)13(12)21)7-17-20-15-18-9(3)8(2)14(22)19-15/h5-7,21H,4H2,1-3H3,(H2,18,19,20,22)/b17-7-.
What are the key properties of 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 381.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136787917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).