[5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate

C16H17N5O4 — CID 10854842

IUPAC[5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ncccn1
InChIInChI=1S/C16H17N5O4/c1-10-15(25-12(3)23)14(13(7-19-10)9-24-11(2)22)8-20-21-16-17-5-4-6-18-16/h4-8H,9H2,1-3H3,(H,17,18,21)/b20-8+
InChIKeyPRQSWIBZAPHDID-DNTJNYDQSA-N
MW343.34 g/mol
LogP1.61
Rot. Bonds6

About [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate

[5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate (PubChem CID 10854842) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate
PubChem CID10854842
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Name[5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ncccn1
InChIInChI=1S/C16H17N5O4/c1-10-15(25-12(3)23)14(13(7-19-10)9-24-11(2)22)8-20-21-16-17-5-4-6-18-16/h4-8H,9H2,1-3H3,(H,17,18,21)/b20-8+
InChIKeyPRQSWIBZAPHDID-DNTJNYDQSA-N
XLogP1.61
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate (CID 10854842) is [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ncccn1.
What is the InChIKey of [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
The InChIKey is PRQSWIBZAPHDID-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-10-15(25-12(3)23)14(13(7-19-10)9-24-11(2)22)8-20-21-16-17-5-4-6-18-16/h4-8H,9H2,1-3H3,(H,17,18,21)/b20-8+.
What are the key properties of [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
[5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate has a molecular weight of 343.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-methyl-4-[(E)-(pyrimidin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 10854842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).