actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide

C17H18AcF3IN7- — CID 158636207

IUPACactinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide
SMILESCI.Cc1nc(Nc2cc(CC[NH-])nc(-c3ccccc3C(F)(F)F)n2)n[nH]1.[Ac]
InChIInChI=1S/C16H15F3N7.CH3I.Ac/c1-9-21-15(26-25-9)24-13-8-10(6-7-20)22-14(23-13)11-4-2-3-5-12(11)16(17,18)19;1-2;/h2-5,8,20H,6-7H2,1H3,(H2,21,22,23,24,25,26);1H3;/q-1;;
InChIKeyQGFTWBDUWXVJKT-UHFFFAOYSA-N
MW731.28 g/mol
LogP4.98
Rot. Bonds5

About actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide

actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide (PubChem CID 158636207) has the molecular formula C17H18AcF3IN7- and a molecular weight of 731.28 g/mol. Its IUPAC name is actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide.

Molecular Properties

Compound Nameactinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide
PubChem CID158636207
Molecular FormulaC17H18AcF3IN7-
Molecular Weight731.28 g/mol
Exact Mass731.09
IUPAC Nameactinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide
SMILESCI.Cc1nc(Nc2cc(CC[NH-])nc(-c3ccccc3C(F)(F)F)n2)n[nH]1.[Ac]
InChIInChI=1S/C16H15F3N7.CH3I.Ac/c1-9-21-15(26-25-9)24-13-8-10(6-7-20)22-14(23-13)11-4-2-3-5-12(11)16(17,18)19;1-2;/h2-5,8,20H,6-7H2,1H3,(H2,21,22,23,24,25,26);1H3;/q-1;;
InChIKeyQGFTWBDUWXVJKT-UHFFFAOYSA-N
XLogP4.98
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.28
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide?
The IUPAC name of actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide (CID 158636207) is actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide.
What is the SMILES notation for actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide?
The canonical SMILES for actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide is CI.Cc1nc(Nc2cc(CC[NH-])nc(-c3ccccc3C(F)(F)F)n2)n[nH]1.[Ac].
What is the InChIKey of actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide?
The InChIKey is QGFTWBDUWXVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N7.CH3I.Ac/c1-9-21-15(26-25-9)24-13-8-10(6-7-20)22-14(23-13)11-4-2-3-5-12(11)16(17,18)19;1-2;/h2-5,8,20H,6-7H2,1H3,(H2,21,22,23,24,25,26);1H3;/q-1;;.
What are the key properties of actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide?
actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide has a molecular weight of 731.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;iodomethane;2-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethylazanide is sourced from PubChem (CID 158636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).