tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate

C15H21F3N4O3 — CID 135865886

IUPACtert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)19-5-7-22-6-4-9-10(8-22)20-12(15(16,17)18)21-11(9)23/h4-8H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyCKGBKGVCAZAXOO-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.67
Rot. Bonds3

About tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate

tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate (PubChem CID 135865886) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
PubChem CID135865886
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Nametert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)19-5-7-22-6-4-9-10(8-22)20-12(15(16,17)18)21-11(9)23/h4-8H2,1-3H3,(H,19,24)(H,20,21,23)
InChIKeyCKGBKGVCAZAXOO-UHFFFAOYSA-N
XLogP1.67
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate (CID 135865886) is tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
The InChIKey is CKGBKGVCAZAXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-14(2,3)25-13(24)19-5-7-22-6-4-9-10(8-22)20-12(15(16,17)18)21-11(9)23/h4-8H2,1-3H3,(H,19,24)(H,20,21,23).
What are the key properties of tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate?
tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate has a molecular weight of 362.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]ethyl]carbamate is sourced from PubChem (CID 135865886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).