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

C14H14F3N5O2 — CID 138502896

IUPACtert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O2/c1-13(2,3)24-12(23)21-9-6-20-11(8-4-18-7-19-5-8)22-10(9)14(15,16)17/h4-7H,1-3H3,(H,21,23)
InChIKeyIVELMSSHLSJIDE-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.30
Rot. Bonds2

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

tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate (PubChem CID 138502896) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
PubChem CID138502896
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Nametert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(-c2cncnc2)nc1C(F)(F)F
InChIInChI=1S/C14H14F3N5O2/c1-13(2,3)24-12(23)21-9-6-20-11(8-4-18-7-19-5-8)22-10(9)14(15,16)17/h4-7H,1-3H3,(H,21,23)
InChIKeyIVELMSSHLSJIDE-UHFFFAOYSA-N
XLogP3.30
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbamate;tert-butyl N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]carbamate
CID 159776807
tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine
CID 157145685
tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413
tert-butyl N-[5-methoxy-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715354
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-(3-methyl-5-pyrimidin-5-ylpyrazin-2-yl)carbamate
CID 138494591
N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methylbenzamide
CID 138496142
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
N-(4,4-difluoropent-1-en-2-yl)-2-(5-methyl-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-amine
CID 138496101
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 163333240
tert-butyl N-(2-pyridin-3-ylpyrimidin-4-yl)carbamate
CID 175481967

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate (CID 138502896) is tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)Nc1cnc(-c2cncnc2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
The InChIKey is IVELMSSHLSJIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c1-13(2,3)24-12(23)21-9-6-20-11(8-4-18-7-19-5-8)22-10(9)14(15,16)17/h4-7H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate?
tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate has a molecular weight of 341.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-pyrimidin-5-yl-4-(trifluoromethyl)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 138502896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).