benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate

C15H14F3N3O3 — CID 121479410

IUPACbenzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate
SMILESO=C(NCc1nccc(C(O)C(F)(F)F)n1)OCc1ccccc1
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)13(22)11-6-7-19-12(21-11)8-20-14(23)24-9-10-4-2-1-3-5-10/h1-7,13,22H,8-9H2,(H,20,23)
InChIKeyLWEBZARYXSOIDL-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.50
Rot. Bonds5

About benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate

benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate (PubChem CID 121479410) has the molecular formula C15H14F3N3O3 and a molecular weight of 341.29 g/mol. Its IUPAC name is benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate
PubChem CID121479410
Molecular FormulaC15H14F3N3O3
Molecular Weight341.29 g/mol
Exact Mass341.10
IUPAC Namebenzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate
SMILESO=C(NCc1nccc(C(O)C(F)(F)F)n1)OCc1ccccc1
InChIInChI=1S/C15H14F3N3O3/c16-15(17,18)13(22)11-6-7-19-12(21-11)8-20-14(23)24-9-10-4-2-1-3-5-10/h1-7,13,22H,8-9H2,(H,20,23)
InChIKeyLWEBZARYXSOIDL-UHFFFAOYSA-N
XLogP2.50
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[(5-amino-4-phenylpyrimidin-2-yl)methyl]carbamate
CID 122609184
N-phenylmethoxy-N-[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]formamide
CID 87329270
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-[3,4-dihydroxy-4-[5-(trifluoromethyl)-2-pyridinyl]butyl]carbamate
CID 171888831
benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate (CID 121479410) is benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate is O=C(NCc1nccc(C(O)C(F)(F)F)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate?
The InChIKey is LWEBZARYXSOIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3/c16-15(17,18)13(22)11-6-7-19-12(21-11)8-20-14(23)24-9-10-4-2-1-3-5-10/h1-7,13,22H,8-9H2,(H,20,23).
What are the key properties of benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate?
benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate has a molecular weight of 341.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 121479410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).