butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate

C12H19N3O4 — CID 70125416

IUPACbutyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate
SMILESCCCCOC(=O)NCC(O)OCc1ncccn1
InChIInChI=1S/C12H19N3O4/c1-2-3-7-18-12(17)15-8-11(16)19-9-10-13-5-4-6-14-10/h4-6,11,16H,2-3,7-9H2,1H3,(H,15,17)
InChIKeyVQLASSWRKJMDEE-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.84
Rot. Bonds8

About butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate

butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate (PubChem CID 70125416) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate
PubChem CID70125416
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namebutyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate
SMILESCCCCOC(=O)NCC(O)OCc1ncccn1
InChIInChI=1S/C12H19N3O4/c1-2-3-7-18-12(17)15-8-11(16)19-9-10-13-5-4-6-14-10/h4-6,11,16H,2-3,7-9H2,1H3,(H,15,17)
InChIKeyVQLASSWRKJMDEE-UHFFFAOYSA-N
XLogP0.84
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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3-(butoxycarbonylamino)-2-methylpropanoic acid
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butyl N-[2-hydroxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-5-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate?
The IUPAC name of butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate (CID 70125416) is butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate.
What is the SMILES notation for butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate?
The canonical SMILES for butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate is CCCCOC(=O)NCC(O)OCc1ncccn1.
What is the InChIKey of butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate?
The InChIKey is VQLASSWRKJMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-7-18-12(17)15-8-11(16)19-9-10-13-5-4-6-14-10/h4-6,11,16H,2-3,7-9H2,1H3,(H,15,17).
What are the key properties of butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate?
butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate has a molecular weight of 269.30 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-hydroxy-2-(pyrimidin-2-ylmethoxy)ethyl]carbamate is sourced from PubChem (CID 70125416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).