2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine

C18H22F3N9O2 — CID 58507837

IUPAC2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine
SMILESNC(N)=Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C18H22F3N9O2/c19-18(20,21)12-9-13(25-15(22)23)24-10-11(12)14-26-16(29-1-5-31-6-2-29)28-17(27-14)30-3-7-32-8-4-30/h9-10H,1-8H2,(H4,22,23,24,25)
InChIKeyOPAIYKUWIXJBFK-UHFFFAOYSA-N
MW453.43 g/mol
LogP0.53
Rot. Bonds4

About 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine

2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine (PubChem CID 58507837) has the molecular formula C18H22F3N9O2 and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine.

Molecular Properties

Compound Name2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine
PubChem CID58507837
Molecular FormulaC18H22F3N9O2
Molecular Weight453.43 g/mol
Exact Mass453.18
IUPAC Name2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine
SMILESNC(N)=Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C18H22F3N9O2/c19-18(20,21)12-9-13(25-15(22)23)24-10-11(12)14-26-16(29-1-5-31-6-2-29)28-17(27-14)30-3-7-32-8-4-30/h9-10H,1-8H2,(H4,22,23,24,25)
InChIKeyOPAIYKUWIXJBFK-UHFFFAOYSA-N
XLogP0.53
TPSA140.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine?
The IUPAC name of 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine (CID 58507837) is 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine.
What is the SMILES notation for 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine?
The canonical SMILES for 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine is NC(N)=Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine?
The InChIKey is OPAIYKUWIXJBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N9O2/c19-18(20,21)12-9-13(25-15(22)23)24-10-11(12)14-26-16(29-1-5-31-6-2-29)28-17(27-14)30-3-7-32-8-4-30/h9-10H,1-8H2,(H4,22,23,24,25).
What are the key properties of 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine?
2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine has a molecular weight of 453.43 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)-2-pyridinyl]guanidine is sourced from PubChem (CID 58507837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).