[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate

C15H17N5O4 — CID 44511486

IUPAC[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1
InChIInChI=1S/C15H17N5O4/c1-3-17-15(21)24-11-6-4-10(5-7-11)23-14-12(8-20-22-2)13(16)18-9-19-14/h4-9H,3H2,1-2H3,(H,17,21)(H2,16,18,19)/b20-8+
InChIKeyXQXMOCHFMISZIE-DNTJNYDQSA-N
MW331.33 g/mol
LogP1.94
Rot. Bonds6

About [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate

[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate (PubChem CID 44511486) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate
PubChem CID44511486
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1
InChIInChI=1S/C15H17N5O4/c1-3-17-15(21)24-11-6-4-10(5-7-11)23-14-12(8-20-22-2)13(16)18-9-19-14/h4-9H,3H2,1-2H3,(H,17,21)(H2,16,18,19)/b20-8+
InChIKeyXQXMOCHFMISZIE-DNTJNYDQSA-N
XLogP1.94
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate?
The IUPAC name of [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate (CID 44511486) is [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate.
What is the SMILES notation for [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate?
The canonical SMILES for [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate is CCNC(=O)Oc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1.
What is the InChIKey of [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate?
The InChIKey is XQXMOCHFMISZIE-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-3-17-15(21)24-11-6-4-10(5-7-11)23-14-12(8-20-22-2)13(16)18-9-19-14/h4-9H,3H2,1-2H3,(H,17,21)(H2,16,18,19)/b20-8+.
What are the key properties of [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate?
[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate has a molecular weight of 331.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate is sourced from PubChem (CID 44511486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).