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

C18H21F3N4O3 — CID 139563817

IUPACtert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCc1nc(C(F)(F)F)ncc1-c1cc(CNC(=O)OC(C)(C)C)c(CO)cn1
InChIInChI=1S/C18H21F3N4O3/c1-10-13(8-23-15(25-10)18(19,20)21)14-5-11(12(9-26)7-22-14)6-24-16(27)28-17(2,3)4/h5,7-8,26H,6,9H2,1-4H3,(H,24,27)
InChIKeyCVRWLIIBWOWMNI-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.38
Rot. Bonds4

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

tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (PubChem CID 139563817) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
PubChem CID139563817
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCc1nc(C(F)(F)F)ncc1-c1cc(CNC(=O)OC(C)(C)C)c(CO)cn1
InChIInChI=1S/C18H21F3N4O3/c1-10-13(8-23-15(25-10)18(19,20)21)14-5-11(12(9-26)7-22-14)6-24-16(27)28-17(2,3)4/h5,7-8,26H,6,9H2,1-4H3,(H,24,27)
InChIKeyCVRWLIIBWOWMNI-UHFFFAOYSA-N
XLogP3.38
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.38
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-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (CID 139563817) is tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is Cc1nc(C(F)(F)F)ncc1-c1cc(CNC(=O)OC(C)(C)C)c(CO)cn1.
What is the InChIKey of tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The InChIKey is CVRWLIIBWOWMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-10-13(8-23-15(25-10)18(19,20)21)14-5-11(12(9-26)7-22-14)6-24-16(27)28-17(2,3)4/h5,7-8,26H,6,9H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(hydroxymethyl)-2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate has a molecular weight of 398.39 g/mol, XLogP of 3.38, 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-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 139563817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).