5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C16H20F3N9O — CID 58507800

IUPAC5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N9O/c17-16(18,19)11-10(9-22-13(20)23-11)12-24-14(27-3-1-21-2-4-27)26-15(25-12)28-5-7-29-8-6-28/h9,21H,1-8H2,(H2,20,22,23)
InChIKeyYLWTWMHCOVZSOZ-UHFFFAOYSA-N
MW411.39 g/mol
LogP0.18
Rot. Bonds3

About 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 58507800) has the molecular formula C16H20F3N9O and a molecular weight of 411.39 g/mol. Its IUPAC name is 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID58507800
Molecular FormulaC16H20F3N9O
Molecular Weight411.39 g/mol
Exact Mass411.17
IUPAC Name5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C16H20F3N9O/c17-16(18,19)11-10(9-22-13(20)23-11)12-24-14(27-3-1-21-2-4-27)26-15(25-12)28-5-7-29-8-6-28/h9,21H,1-8H2,(H2,20,22,23)
InChIKeyYLWTWMHCOVZSOZ-UHFFFAOYSA-N
XLogP0.18
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 58507800) is 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCNCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YLWTWMHCOVZSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N9O/c17-16(18,19)11-10(9-22-13(20)23-11)12-24-14(27-3-1-21-2-4-27)26-15(25-12)28-5-7-29-8-6-28/h9,21H,1-8H2,(H2,20,22,23).
What are the key properties of 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 411.39 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-morpholin-4-yl-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 58507800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).