tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate

C10H12ClN3O2 — CID 130285532

IUPACtert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)c1cc(Cl)ncn1
InChIInChI=1S/C10H12ClN3O2/c1-10(2,3)16-9(15)8(12)6-4-7(11)14-5-13-6/h4-5,12H,1-3H3/b12-8-
InChIKeyOSSZWHCCBSRMAV-WQLSENKSSA-N
MW241.68 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate

tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate (PubChem CID 130285532) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate
PubChem CID130285532
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Nametert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)c1cc(Cl)ncn1
InChIInChI=1S/C10H12ClN3O2/c1-10(2,3)16-9(15)8(12)6-4-7(11)14-5-13-6/h4-5,12H,1-3H3/b12-8-
InChIKeyOSSZWHCCBSRMAV-WQLSENKSSA-N
XLogP1.84
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate?
The IUPAC name of tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate (CID 130285532) is tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate.
What is the SMILES notation for tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate?
The canonical SMILES for tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate is [H]/N=C(\C(=O)OC(C)(C)C)c1cc(Cl)ncn1.
What is the InChIKey of tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate?
The InChIKey is OSSZWHCCBSRMAV-WQLSENKSSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-10(2,3)16-9(15)8(12)6-4-7(11)14-5-13-6/h4-5,12H,1-3H3/b12-8-.
What are the key properties of tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate?
tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate has a molecular weight of 241.68 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate is sourced from PubChem (CID 130285532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).