tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate

C16H23F3N4O3 — CID 135920212

IUPACtert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate
SMILESCC(CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O3/c1-9(20-14(25)26-15(2,3)4)7-23-6-5-10-11(8-23)21-13(16(17,18)19)22-12(10)24/h9H,5-8H2,1-4H3,(H,20,25)(H,21,22,24)
InChIKeyLWTWZGZKGYZSCT-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.06
Rot. Bonds3

About tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate

tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate (PubChem CID 135920212) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate
PubChem CID135920212
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Nametert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate
SMILESCC(CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O3/c1-9(20-14(25)26-15(2,3)4)7-23-6-5-10-11(8-23)21-13(16(17,18)19)22-12(10)24/h9H,5-8H2,1-4H3,(H,20,25)(H,21,22,24)
InChIKeyLWTWZGZKGYZSCT-UHFFFAOYSA-N
XLogP2.06
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate (CID 135920212) is tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate is CC(CN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate?
The InChIKey is LWTWZGZKGYZSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-9(20-14(25)26-15(2,3)4)7-23-6-5-10-11(8-23)21-13(16(17,18)19)22-12(10)24/h9H,5-8H2,1-4H3,(H,20,25)(H,21,22,24).
What are the key properties of tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate?
tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate has a molecular weight of 376.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-oxo-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl]propan-2-yl]carbamate is sourced from PubChem (CID 135920212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).