(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate

C21H15N3O5 — CID 143275560

IUPAC(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate
SMILESCOC(Oc1ccncn1)=C(C(=O)OOc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C21H15N3O5/c1-26-21(27-18-11-12-23-14-24-18)19(15-7-3-2-4-8-15)20(25)29-28-17-10-6-5-9-16(17)13-22/h2-12,14H,1H3
InChIKeyMJIBQNWNJHDQBM-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.28
Rot. Bonds7

About (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate

(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate (PubChem CID 143275560) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate.

Molecular Properties

Compound Name(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate
PubChem CID143275560
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate
SMILESCOC(Oc1ccncn1)=C(C(=O)OOc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C21H15N3O5/c1-26-21(27-18-11-12-23-14-24-18)19(15-7-3-2-4-8-15)20(25)29-28-17-10-6-5-9-16(17)13-22/h2-12,14H,1H3
InChIKeyMJIBQNWNJHDQBM-UHFFFAOYSA-N
XLogP3.28
TPSA103.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[2-(2-cyanophenoxy)-6-pyrimidin-4-yloxyphenyl] 3-methoxyprop-2-enoate
CID 67602545
methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]acetate
CID 11187557
[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl] 3-methoxyprop-2-enoate
CID 67279116
methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 68917139
methyl (Z)-3-amino-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]prop-2-enoate
CID 177433977
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
CID 6537969
(2-cyanophenyl) N-methyl-N-nitrosocarbamate
CID 21316917
methyl (Z)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-(dimethylamino)prop-2-enoate
CID 139512704
(2-cyanophenyl) pyrrolidine-1-carboperoxoate
CID 169207548
2-(methoxymethoxy)benzonitrile
CID 10352018
2-(3-pyrimidin-4-ylsulfanylpropoxy)benzonitrile
CID 63696759
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate?
The IUPAC name of (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate (CID 143275560) is (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate.
What is the SMILES notation for (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate?
The canonical SMILES for (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate is COC(Oc1ccncn1)=C(C(=O)OOc1ccccc1C#N)c1ccccc1.
What is the InChIKey of (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate?
The InChIKey is MJIBQNWNJHDQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-26-21(27-18-11-12-23-14-24-18)19(15-7-3-2-4-8-15)20(25)29-28-17-10-6-5-9-16(17)13-22/h2-12,14H,1H3.
What are the key properties of (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate?
(2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate has a molecular weight of 389.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 3-methoxy-2-phenyl-3-pyrimidin-4-yloxyprop-2-eneperoxoate is sourced from PubChem (CID 143275560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).