ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate

C12H11N4O3- — CID 88791574

IUPACethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate
SMILESCCOC(=O)N([O-])c1ccnc(-c2ccncc2)n1
InChIInChI=1S/C12H11N4O3/c1-2-19-12(17)16(18)10-5-8-14-11(15-10)9-3-6-13-7-4-9/h3-8H,2H2,1H3/q-1
InChIKeyBTJSIYUAXKDRMX-UHFFFAOYSA-N
MW259.25 g/mol
LogP2.00
Rot. Bonds3

About ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate

ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate (PubChem CID 88791574) has the molecular formula C12H11N4O3- and a molecular weight of 259.25 g/mol. Its IUPAC name is ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate
PubChem CID88791574
Molecular FormulaC12H11N4O3-
Molecular Weight259.25 g/mol
Exact Mass259.08
IUPAC Nameethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate
SMILESCCOC(=O)N([O-])c1ccnc(-c2ccncc2)n1
InChIInChI=1S/C12H11N4O3/c1-2-19-12(17)16(18)10-5-8-14-11(15-10)9-3-6-13-7-4-9/h3-8H,2H2,1H3/q-1
InChIKeyBTJSIYUAXKDRMX-UHFFFAOYSA-N
XLogP2.00
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
The IUPAC name of ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate (CID 88791574) is ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate.
What is the SMILES notation for ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
The canonical SMILES for ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate is CCOC(=O)N([O-])c1ccnc(-c2ccncc2)n1.
What is the InChIKey of ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
The InChIKey is BTJSIYUAXKDRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N4O3/c1-2-19-12(17)16(18)10-5-8-14-11(15-10)9-3-6-13-7-4-9/h3-8H,2H2,1H3/q-1.
What are the key properties of ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate?
ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate has a molecular weight of 259.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-oxido-N-(2-pyridin-4-ylpyrimidin-4-yl)carbamate is sourced from PubChem (CID 88791574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).