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

C18H21F3N8O3 — CID 46202975

IUPACN-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N8O3/c1-11(30)23-15-22-10-12(13(24-15)18(19,20)21)14-25-16(28-2-6-31-7-3-28)27-17(26-14)29-4-8-32-9-5-29/h10H,2-9H2,1H3,(H,22,23,24,30)
InChIKeyQGIBZIQRAOFGDC-UHFFFAOYSA-N
MW454.41 g/mol
LogP0.98
Rot. Bonds4

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

N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 46202975) has the molecular formula C18H21F3N8O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID46202975
Molecular FormulaC18H21F3N8O3
Molecular Weight454.41 g/mol
Exact Mass454.17
IUPAC NameN-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C18H21F3N8O3/c1-11(30)23-15-22-10-12(13(24-15)18(19,20)21)14-25-16(28-2-6-31-7-3-28)27-17(26-14)29-4-8-32-9-5-29/h10H,2-9H2,1H3,(H,22,23,24,30)
InChIKeyQGIBZIQRAOFGDC-UHFFFAOYSA-N
XLogP0.98
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 46202975) is N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide is CC(=O)Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is QGIBZIQRAOFGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O3/c1-11(30)23-15-22-10-12(13(24-15)18(19,20)21)14-25-16(28-2-6-31-7-3-28)27-17(26-14)29-4-8-32-9-5-29/h10H,2-9H2,1H3,(H,22,23,24,30).
What are the key properties of N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 454.41 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 46202975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).