[3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate

C16H16N2O5 — CID 139879879

IUPAC[3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate
SMILESCO/C=C(\C)C(=O)OOc1cccc(OCc2ccncn2)c1
InChIInChI=1S/C16H16N2O5/c1-12(9-20-2)16(19)23-22-15-5-3-4-14(8-15)21-10-13-6-7-17-11-18-13/h3-9,11H,10H2,1-2H3/b12-9+
InChIKeyVZOGXWSHFAEAHF-FMIVXFBMSA-N
MW316.31 g/mol
LogP2.44
Rot. Bonds7

About [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate

[3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate (PubChem CID 139879879) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Name[3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate
PubChem CID139879879
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate
SMILESCO/C=C(\C)C(=O)OOc1cccc(OCc2ccncn2)c1
InChIInChI=1S/C16H16N2O5/c1-12(9-20-2)16(19)23-22-15-5-3-4-14(8-15)21-10-13-6-7-17-11-18-13/h3-9,11H,10H2,1-2H3/b12-9+
InChIKeyVZOGXWSHFAEAHF-FMIVXFBMSA-N
XLogP2.44
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-pyrimidin-2-yloxyphenyl) (Z)-3-methoxy-2-phenylprop-2-eneperoxoate
CID 87336437
1-(pyrimidin-4-ylmethoxy)propan-2-one
CID 129259584
4-[(4-methylphenoxy)methyl]pyrimidine
CID 70843199
1-amino-3-pyrimidin-4-ylpropan-2-one
CID 177333601
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
1-(2,5-dimethoxyphenyl)-2-pyrimidin-4-ylethanone
CID 116832795
2-methoxy-N-[3-(pyrimidin-4-ylmethylamino)phenyl]acetamide
CID 62748713
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
2-methyl-6-[[3-(pyridin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22241542
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443

Frequently Asked Questions

What is the IUPAC name of [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate?
The IUPAC name of [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate (CID 139879879) is [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate.
What is the SMILES notation for [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate?
The canonical SMILES for [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate is CO/C=C(\C)C(=O)OOc1cccc(OCc2ccncn2)c1.
What is the InChIKey of [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate?
The InChIKey is VZOGXWSHFAEAHF-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-12(9-20-2)16(19)23-22-15-5-3-4-14(8-15)21-10-13-6-7-17-11-18-13/h3-9,11H,10H2,1-2H3/b12-9+.
What are the key properties of [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate?
[3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate has a molecular weight of 316.31 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyrimidin-4-ylmethoxy)phenyl] (E)-3-methoxy-2-methylprop-2-eneperoxoate is sourced from PubChem (CID 139879879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).