tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate

C11H17ClN4O2 — CID 137357347

IUPACtert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCCc1cnc(Cl)nc1
InChIInChI=1S/C11H17ClN4O2/c1-11(2,3)18-10(17)16-15-5-4-8-6-13-9(12)14-7-8/h6-7,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyHDZAFZNIWDVISZ-UHFFFAOYSA-N
MW272.74 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate

tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate (PubChem CID 137357347) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate
PubChem CID137357347
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Nametert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCCc1cnc(Cl)nc1
InChIInChI=1S/C11H17ClN4O2/c1-11(2,3)18-10(17)16-15-5-4-8-6-13-9(12)14-7-8/h6-7,15H,4-5H2,1-3H3,(H,16,17)
InChIKeyHDZAFZNIWDVISZ-UHFFFAOYSA-N
XLogP1.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(2-chloropyrimidin-5-yl)propanoate
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tert-butyl N-(2-methoxyethylamino)carbamate
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CID 167711420
tert-butyl N-(pyrimidin-4-ylmethylamino)carbamate
CID 107236805
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
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tert-butyl N-(octylamino)carbamate
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tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
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tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate
CID 150029746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate?
The IUPAC name of tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate (CID 137357347) is tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate is CC(C)(C)OC(=O)NNCCc1cnc(Cl)nc1.
What is the InChIKey of tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate?
The InChIKey is HDZAFZNIWDVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O2/c1-11(2,3)18-10(17)16-15-5-4-8-6-13-9(12)14-7-8/h6-7,15H,4-5H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate?
tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate has a molecular weight of 272.74 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chloropyrimidin-5-yl)ethylamino]carbamate is sourced from PubChem (CID 137357347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).