tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate

C21H27F3N8O4 — CID 58507734

IUPACtert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N8O4/c1-20(2,3)36-19(33)29-16-25-12-13(14(26-16)21(22,23)24)15-27-17(31-4-8-34-9-5-31)30-18(28-15)32-6-10-35-11-7-32/h12H,4-11H2,1-3H3,(H,25,26,29,33)
InChIKeyKOZDTPMTXVPOLA-UHFFFAOYSA-N
MW512.49 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate

tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate (PubChem CID 58507734) has the molecular formula C21H27F3N8O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate
PubChem CID58507734
Molecular FormulaC21H27F3N8O4
Molecular Weight512.49 g/mol
Exact Mass512.21
IUPAC Nametert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N8O4/c1-20(2,3)36-19(33)29-16-25-12-13(14(26-16)21(22,23)24)15-27-17(31-4-8-34-9-5-31)30-18(28-15)32-6-10-35-11-7-32/h12H,4-11H2,1-3H3,(H,25,26,29,33)
InChIKeyKOZDTPMTXVPOLA-UHFFFAOYSA-N
XLogP2.37
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate (CID 58507734) is tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate?
The InChIKey is KOZDTPMTXVPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8O4/c1-20(2,3)36-19(33)29-16-25-12-13(14(26-16)21(22,23)24)15-27-17(31-4-8-34-9-5-31)30-18(28-15)32-6-10-35-11-7-32/h12H,4-11H2,1-3H3,(H,25,26,29,33).
What are the key properties of tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate?
tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate has a molecular weight of 512.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 58507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).