tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate

C9H12ClFN4O2 — CID 124896195

IUPACtert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nc(Cl)ncc1F
InChIInChI=1S/C9H12ClFN4O2/c1-9(2,3)17-8(16)15-14-6-5(11)4-12-7(10)13-6/h4H,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyFAEDIYVVZLYGAW-UHFFFAOYSA-N
MW262.67 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate

tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate (PubChem CID 124896195) has the molecular formula C9H12ClFN4O2 and a molecular weight of 262.67 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate
PubChem CID124896195
Molecular FormulaC9H12ClFN4O2
Molecular Weight262.67 g/mol
Exact Mass262.06
IUPAC Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nc(Cl)ncc1F
InChIInChI=1S/C9H12ClFN4O2/c1-9(2,3)17-8(16)15-14-6-5(11)4-12-7(10)13-6/h4H,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyFAEDIYVVZLYGAW-UHFFFAOYSA-N
XLogP2.12
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11601737
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915064
tert-butyl N-[(2-cyano-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915670
Tert-butyl 2-(5-bromo-2-cyanopyrimidin-4-yl)-2-isobutylhydrazine-1-carboxylate
CID 46915671
tert-butyl N-[(5-chloro-2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915672
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915808
tert-butyl N-[(2-chloro-5-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46914907
tert-Butyl 2-(5-bromopyrimidin-2-yl)hydrazinecarboxylate
CID 74788504
(2-Ethoxy-5-fluoropyrimidin-4-yl)hydrazine
CID 19419826
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915384
tert-butyl N-(4-amino-5-fluoropyrimidin-2-yl)oxy-N-methylcarbamate
CID 57818553
tert-butyl N-(4-amino-5-fluoropyrimidin-2-yl)oxycarbamate
CID 57818628

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate (CID 124896195) is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate is CC(C)(C)OC(=O)NNc1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate?
The InChIKey is FAEDIYVVZLYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN4O2/c1-9(2,3)17-8(16)15-14-6-5(11)4-12-7(10)13-6/h4H,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate?
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]carbamate has a molecular weight of 262.67 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 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)amino]carbamate is sourced from PubChem (CID 124896195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).