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

C17H19F3N4O3 — CID 122455933

IUPACtert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1CO
InChIInChI=1S/C17H19F3N4O3/c1-16(2,3)27-15(26)24-5-10-4-13(21-8-12(10)9-25)11-6-22-14(23-7-11)17(18,19)20/h4,6-8,25H,5,9H2,1-3H3,(H,24,26)
InChIKeyDHEBURPNBUBXCD-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.07
Rot. Bonds4

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

tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (PubChem CID 122455933) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
PubChem CID122455933
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Nametert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1CO
InChIInChI=1S/C17H19F3N4O3/c1-16(2,3)27-15(26)24-5-10-4-13(21-8-12(10)9-25)11-6-22-14(23-7-11)17(18,19)20/h4,6-8,25H,5,9H2,1-3H3,(H,24,26)
InChIKeyDHEBURPNBUBXCD-UHFFFAOYSA-N
XLogP3.07
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (CID 122455933) is tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1CO.
What is the InChIKey of tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The InChIKey is DHEBURPNBUBXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-16(2,3)27-15(26)24-5-10-4-13(21-8-12(10)9-25)11-6-22-14(23-7-11)17(18,19)20/h4,6-8,25H,5,9H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate has a molecular weight of 384.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(hydroxymethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122455933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).