2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C15H17BrN4O4 — CID 136788559

IUPAC2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(Br)cc(/C=N\Nc2nc(C)c(CCO)c(=O)[nH]2)c1O
InChIInChI=1S/C15H17BrN4O4/c1-8-11(3-4-21)14(23)19-15(18-8)20-17-7-9-5-10(16)6-12(24-2)13(9)22/h5-7,21-22H,3-4H2,1-2H3,(H2,18,19,20,23)/b17-7-
InChIKeySKTCUVALYXBFJU-IDUWFGFVSA-N
MW397.23 g/mol
LogP1.54
Rot. Bonds6

About 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136788559) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136788559
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cc(Br)cc(/C=N\Nc2nc(C)c(CCO)c(=O)[nH]2)c1O
InChIInChI=1S/C15H17BrN4O4/c1-8-11(3-4-21)14(23)19-15(18-8)20-17-7-9-5-10(16)6-12(24-2)13(9)22/h5-7,21-22H,3-4H2,1-2H3,(H2,18,19,20,23)/b17-7-
InChIKeySKTCUVALYXBFJU-IDUWFGFVSA-N
XLogP1.54
TPSA119.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

5-(2-hydroxyethyl)-2-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136788533
5-butyl-2-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135447891
2-[(2Z)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788555
5-(2-hydroxyethyl)-4-methyl-2-[(2Z)-2-[(2-methylphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788693
4-bromo-2-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 4244298
5-(2-hydroxyethyl)-4-methyl-2-[(2Z)-2-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788572
2-[(2Z)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788698
2-[(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788603
2-[(2Z)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788717
2-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787784
2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788619
2-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136788692

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 136788559) is 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is COc1cc(Br)cc(/C=N\Nc2nc(C)c(CCO)c(=O)[nH]2)c1O.
What is the InChIKey of 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SKTCUVALYXBFJU-IDUWFGFVSA-N. The full InChI is InChI=1S/C15H17BrN4O4/c1-8-11(3-4-21)14(23)19-15(18-8)20-17-7-9-5-10(16)6-12(24-2)13(9)22/h5-7,21-22H,3-4H2,1-2H3,(H2,18,19,20,23)/b17-7-.
What are the key properties of 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 397.23 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136788559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).