[(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium

C21H24F5N8O+ — CID 145351503

About [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium

[(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium (PubChem CID 145351503) has the molecular formula C21H24F5N8O+ and a molecular weight of 499.47 g/mol. Its IUPAC name is [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium.

Molecular Properties

• Compound Name: [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium
• PubChem CID: 145351503
• Molecular Formula: C21H24F5N8O+
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.20
• IUPAC Name: [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium
• SMILES: [H]/N=C(C(=O)N1CC(F)(F)C[C@@H](C)[C@H]1CNc1ncc(C(F)(F)F)cn1)\C(=C/[NH2+]C)c1cncnc1
• InChI: InChI=1S/C21H23F5N8O/c1-12-3-20(22,23)10-34(16(12)9-33-19-31-6-14(7-32-19)21(24,25)26)18(35)17(27)15(8-28-2)13-4-29-11-30-5-13/h4-8,11-12,16,27-28H,3,9-10H2,1-2H3,(H,31,32,33)/p+1/b15-8-,27-17+/t12-,16-/m1/s1
• InChIKey: XQLPXJCXKZZFTA-MZASXASSSA-O
• XLogP: 1.82
• TPSA: 124.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium?

The IUPAC name of [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium (CID 145351503) is [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium.

What is the SMILES notation for [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium?

The canonical SMILES for [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium is [H]/N=C(C(=O)N1CC(F)(F)C[C@@H](C)[C@H]1CNc1ncc(C(F)(F)F)cn1)\C(=C/[NH2+]C)c1cncnc1.

What is the InChIKey of [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium?

The InChIKey is XQLPXJCXKZZFTA-MZASXASSSA-O. The full InChI is InChI=1S/C21H23F5N8O/c1-12-3-20(22,23)10-34(16(12)9-33-19-31-6-14(7-32-19)21(24,25)26)18(35)17(27)15(8-28-2)13-4-29-11-30-5-13/h4-8,11-12,16,27-28H,3,9-10H2,1-2H3,(H,31,32,33)/p+1/b15-8-,27-17+/t12-,16-/m1/s1.

What are the key properties of [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium?

[(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium has a molecular weight of 499.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-3-imino-4-oxo-2-pyrimidin-5-ylbut-1-enyl]-methylazanium is sourced from PubChem (CID 145351503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).