N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

C17H19BrN4O5 — CID 110526228

IUPACN-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCCOc1c(Br)cc(/C=N\NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C17H19BrN4O5/c1-4-27-15-12(18)5-10(6-13(15)26-3)8-19-22-14(23)7-11-9(2)20-17(25)21-16(11)24/h5-6,8H,4,7H2,1-3H3,(H,22,23)(H2,20,21,24,25)/b19-8-
InChIKeyWZVHERREPNMSEZ-UWVJOHFNSA-N
MW439.27 g/mol
LogP1.23
Rot. Bonds7

About N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide

N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (PubChem CID 110526228) has the molecular formula C17H19BrN4O5 and a molecular weight of 439.27 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
PubChem CID110526228
Molecular FormulaC17H19BrN4O5
Molecular Weight439.27 g/mol
Exact Mass438.05
IUPAC NameN-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
SMILESCCOc1c(Br)cc(/C=N\NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C17H19BrN4O5/c1-4-27-15-12(18)5-10(6-13(15)26-3)8-19-22-14(23)7-11-9(2)20-17(25)21-16(11)24/h5-6,8H,4,7H2,1-3H3,(H,22,23)(H2,20,21,24,25)/b19-8-
InChIKeyWZVHERREPNMSEZ-UWVJOHFNSA-N
XLogP1.23
TPSA125.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 136781156
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 21379926
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110526472
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511628
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 135684132
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526131
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526129
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 19190528
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 19190612
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide (CID 110526228) is N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is CCOc1c(Br)cc(/C=N\NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
The InChIKey is WZVHERREPNMSEZ-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H19BrN4O5/c1-4-27-15-12(18)5-10(6-13(15)26-3)8-19-22-14(23)7-11-9(2)20-17(25)21-16(11)24/h5-6,8H,4,7H2,1-3H3,(H,22,23)(H2,20,21,24,25)/b19-8-.
What are the key properties of N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide?
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide has a molecular weight of 439.27 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide is sourced from PubChem (CID 110526228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).