[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate

C16H16N4O5 — CID 110526232

IUPAC[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H16N4O5/c1-9-13(15(23)19-16(24)18-9)7-14(22)20-17-8-11-3-5-12(6-4-11)25-10(2)21/h3-6,8H,7H2,1-2H3,(H,20,22)(H2,18,19,23,24)/b17-8-
InChIKeyHPDFKNYFWNFNFO-IUXPMGMMSA-N
MW344.33 g/mol
LogP-0.01
Rot. Bonds5

About [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 110526232) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID110526232
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H16N4O5/c1-9-13(15(23)19-16(24)18-9)7-14(22)20-17-8-11-3-5-12(6-4-11)25-10(2)21/h3-6,8H,7H2,1-2H3,(H,20,22)(H2,18,19,23,24)/b17-8-
InChIKeyHPDFKNYFWNFNFO-IUXPMGMMSA-N
XLogP-0.01
TPSA133.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-0.01
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 110526268
2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 110526114
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 110526446
[4-[(Z)-[[2-(4-hydroxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 110515633
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 137035193
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
2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6069999
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 136781156
N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526228
2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(Z)-(1-methylindol-3-yl)methylideneamino]acetamide
CID 110526254
N-[(Z)-(1-ethylindol-3-yl)methylideneamino]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 110526255

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate (CID 110526232) is [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1.
What is the InChIKey of [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is HPDFKNYFWNFNFO-IUXPMGMMSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-9-13(15(23)19-16(24)18-9)7-14(22)20-17-8-11-3-5-12(6-4-11)25-10(2)21/h3-6,8H,7H2,1-2H3,(H,20,22)(H2,18,19,23,24)/b17-8-.
What are the key properties of [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 344.33 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 110526232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).