tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate

C14H19F3N4O2 — CID 170491154

IUPACtert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)19-7-5-4-6-9-8-20-11(18)21-10(9)14(15,16)17/h4,6,8H,5,7H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyOBRJQZZCXBPJTF-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate

tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate (PubChem CID 170491154) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate
PubChem CID170491154
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(N)nc1C(F)(F)F
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)19-7-5-4-6-9-8-20-11(18)21-10(9)14(15,16)17/h4,6,8H,5,7H2,1-3H3,(H,19,22)(H2,18,20,21)
InChIKeyOBRJQZZCXBPJTF-UHFFFAOYSA-N
XLogP3.01
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate (CID 170491154) is tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cnc(N)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
The InChIKey is OBRJQZZCXBPJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)19-7-5-4-6-9-8-20-11(18)21-10(9)14(15,16)17/h4,6,8H,5,7H2,1-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate?
tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate has a molecular weight of 332.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]but-3-enyl]carbamate is sourced from PubChem (CID 170491154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).