tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate

C16H20F3N3O2 — CID 145136460

IUPACtert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate
SMILESC=C(/C=C(\C)CNC(=O)OC(C)(C)C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H20F3N3O2/c1-10(7-22-14(23)24-15(3,4)5)6-11(2)12-8-20-13(21-9-12)16(17,18)19/h6,8-9H,2,7H2,1,3-5H3,(H,22,23)/b10-6+
InChIKeyQJUDPIKYUDSSFB-UXBLZVDNSA-N
MW343.35 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate

tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate (PubChem CID 145136460) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate
PubChem CID145136460
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate
SMILESC=C(/C=C(\C)CNC(=O)OC(C)(C)C)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C16H20F3N3O2/c1-10(7-22-14(23)24-15(3,4)5)6-11(2)12-8-20-13(21-9-12)16(17,18)19/h6,8-9H,2,7H2,1,3-5H3,(H,22,23)/b10-6+
InChIKeyQJUDPIKYUDSSFB-UXBLZVDNSA-N
XLogP3.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate (CID 145136460) is tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate is C=C(/C=C(\C)CNC(=O)OC(C)(C)C)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate?
The InChIKey is QJUDPIKYUDSSFB-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-10(7-22-14(23)24-15(3,4)5)6-11(2)12-8-20-13(21-9-12)16(17,18)19/h6,8-9H,2,7H2,1,3-5H3,(H,22,23)/b10-6+.
What are the key properties of tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate?
tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate has a molecular weight of 343.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]penta-2,4-dienyl]carbamate is sourced from PubChem (CID 145136460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).