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

C10H12ClF3N4O2 — CID 177168159

IUPACtert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C10H12ClF3N4O2/c1-9(2,3)20-8(19)18-17-7-15-4-5(6(11)16-7)10(12,13)14/h4H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyOBYWCDMJYFGWOL-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.00
Rot. Bonds2

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

tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate (PubChem CID 177168159) has the molecular formula C10H12ClF3N4O2 and a molecular weight of 312.68 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
PubChem CID177168159
Molecular FormulaC10H12ClF3N4O2
Molecular Weight312.68 g/mol
Exact Mass312.06
IUPAC Nametert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C10H12ClF3N4O2/c1-9(2,3)20-8(19)18-17-7-15-4-5(6(11)16-7)10(12,13)14/h4H,1-3H3,(H,18,19)(H,15,16,17)
InChIKeyOBYWCDMJYFGWOL-UHFFFAOYSA-N
XLogP3.00
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.00
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-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915064
tert-butyl N-[(4-chloro-5-cyanopyrimidin-2-yl)-(2-methylpropyl)amino]carbamate
CID 46914908
tert-Butyl 2-(5-bromopyrimidin-2-yl)hydrazinecarboxylate
CID 74788504
N'-[(1E)-(4-amino-6-chloropyrimidin-5-yl)methylidene](tert-butoxy)carbohydrazide
CID 75176102
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915384
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 88269552
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate
CID 88852898
Tert-butyl 2-(2-chloro-5-fluoropyrimidin-4-yl)hydrazinecarboxylate
CID 124896195
tert-butyl N-[[2-cyano-5-(trifluoromethyl)pyrimidin-4-yl]-(2,2-dimethylpropyl)amino]carbamate
CID 140101156
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)iminomethylamino]-N-ethenylcarbamate
CID 146588326
tert-butyl N-[[2-chloro-4-[2-methyl-2-[(Z)-3,3,3-trifluoro-2-(methylamino)prop-1-enyl]hydrazinyl]pyrimidin-5-yl]methyl]carbamate
CID 170095304
[4-Chloro-5-(trifluoromethyl)pyrimidin-2-yl]hydrazine
CID 177167966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate (CID 177168159) is tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate is CC(C)(C)OC(=O)NNc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
The InChIKey is OBYWCDMJYFGWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4O2/c1-9(2,3)20-8(19)18-17-7-15-4-5(6(11)16-7)10(12,13)14/h4H,1-3H3,(H,18,19)(H,15,16,17).
What are the key properties of tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate?
tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate has a molecular weight of 312.68 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamate is sourced from PubChem (CID 177168159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).