tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate

C11H13ClF3N3O3 — CID 178043242

IUPACtert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H13ClF3N3O3/c1-10(2,3)21-9(20)18-8-5(6(19)11(13,14)15)7(12)16-4-17-8/h4,6,19H,1-3H3,(H,16,17,18,20)/t6-/m1/s1
InChIKeyOPTUDFJULYYTRW-ZCFIWIBFSA-N
MW327.69 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate

tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate (PubChem CID 178043242) has the molecular formula C11H13ClF3N3O3 and a molecular weight of 327.69 g/mol. Its IUPAC name is tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
PubChem CID178043242
Molecular FormulaC11H13ClF3N3O3
Molecular Weight327.69 g/mol
Exact Mass327.06
IUPAC Nametert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H13ClF3N3O3/c1-10(2,3)21-9(20)18-8-5(6(19)11(13,14)15)7(12)16-4-17-8/h4,6,19H,1-3H3,(H,16,17,18,20)/t6-/m1/s1
InChIKeyOPTUDFJULYYTRW-ZCFIWIBFSA-N
XLogP3.07
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate (CID 178043242) is tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)Nc1ncnc(Cl)c1[C@@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
The InChIKey is OPTUDFJULYYTRW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13ClF3N3O3/c1-10(2,3)21-9(20)18-8-5(6(19)11(13,14)15)7(12)16-4-17-8/h4,6,19H,1-3H3,(H,16,17,18,20)/t6-/m1/s1.
What are the key properties of tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate?
tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate has a molecular weight of 327.69 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-chloro-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 178043242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).