tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate

C12H15ClFN5O2 — CID 146588326

IUPACtert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate
SMILESC=CN(N/C=N/c1nc(Cl)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H15ClFN5O2/c1-5-19(11(20)21-12(2,3)4)17-7-16-9-8(14)6-15-10(13)18-9/h5-7H,1H2,2-4H3,(H,15,16,17,18)
InChIKeyKNTFRSRZUCTFEB-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate

tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate (PubChem CID 146588326) has the molecular formula C12H15ClFN5O2 and a molecular weight of 315.74 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate
PubChem CID146588326
Molecular FormulaC12H15ClFN5O2
Molecular Weight315.74 g/mol
Exact Mass315.09
IUPAC Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate
SMILESC=CN(N/C=N/c1nc(Cl)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H15ClFN5O2/c1-5-19(11(20)21-12(2,3)4)17-7-16-9-8(14)6-15-10(13)18-9/h5-7H,1H2,2-4H3,(H,15,16,17,18)
InChIKeyKNTFRSRZUCTFEB-UHFFFAOYSA-N
XLogP2.81
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate?
The IUPAC name of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate (CID 146588326) is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate is C=CN(N/C=N/c1nc(Cl)ncc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate?
The InChIKey is KNTFRSRZUCTFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN5O2/c1-5-19(11(20)21-12(2,3)4)17-7-16-9-8(14)6-15-10(13)18-9/h5-7H,1H2,2-4H3,(H,15,16,17,18).
What are the key properties of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate?
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate has a molecular weight of 315.74 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate is sourced from PubChem (CID 146588326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).