tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate

C11H16F3N3O3 — CID 146592878

IUPACtert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)(CC(F)(F)F)NC1=O
InChIInChI=1S/C11H16F3N3O3/c1-9(2,3)20-8(19)17-5-4-10(15,16-7(17)18)6-11(12,13)14/h4-5H,6,15H2,1-3H3,(H,16,18)
InChIKeyHORGHJFRTGKPSU-UHFFFAOYSA-N
MW295.26 g/mol
LogP2.07
Rot. Bonds1

About tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate

tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate (PubChem CID 146592878) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate
PubChem CID146592878
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Nametert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)(CC(F)(F)F)NC1=O
InChIInChI=1S/C11H16F3N3O3/c1-9(2,3)20-8(19)17-5-4-10(15,16-7(17)18)6-11(12,13)14/h4-5H,6,15H2,1-3H3,(H,16,18)
InChIKeyHORGHJFRTGKPSU-UHFFFAOYSA-N
XLogP2.07
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate
CID 146592865
tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate
CID 146592883
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
2-O-tert-butyl 5-O-ethyl 5-fluoro-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 146050348
tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
CID 171092998
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate;hydrochloride
CID 91828194
tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
CID 166448085
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate (CID 146592878) is tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1C=CC(N)(CC(F)(F)F)NC1=O.
What is the InChIKey of tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate?
The InChIKey is HORGHJFRTGKPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-9(2,3)20-8(19)17-5-4-10(15,16-7(17)18)6-11(12,13)14/h4-5H,6,15H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate?
tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 146592878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).