zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

C14H12ClF3N4OZn — CID 156843221

IUPACzinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc([CH2-])c1[CH2-].[Zn+2]
InChIInChI=1S/C14H12ClF3N4O.Zn/c1-4-10-7-21(12(23)14(16,17)18)5-6-22(10)11-8(2)9(3)19-13(15)20-11;/h1,10H,2-3,5-7H2;/q-2;+2/t10-;/m0./s1
InChIKeyBJVRMIAKXCWFMF-PPHPATTJSA-N
MW410.11 g/mol
LogP1.70
Rot. Bonds1

About zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 156843221) has the molecular formula C14H12ClF3N4OZn and a molecular weight of 410.11 g/mol. Its IUPAC name is zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Namezinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID156843221
Molecular FormulaC14H12ClF3N4OZn
Molecular Weight410.11 g/mol
Exact Mass407.99
IUPAC Namezinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc([CH2-])c1[CH2-].[Zn+2]
InChIInChI=1S/C14H12ClF3N4O.Zn/c1-4-10-7-21(12(23)14(16,17)18)5-6-22(10)11-8(2)9(3)19-13(15)20-11;/h1,10H,2-3,5-7H2;/q-2;+2/t10-;/m0./s1
InChIKeyBJVRMIAKXCWFMF-PPHPATTJSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 156843221) is zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc([CH2-])c1[CH2-].[Zn+2].
What is the InChIKey of zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is BJVRMIAKXCWFMF-PPHPATTJSA-N. The full InChI is InChI=1S/C14H12ClF3N4O.Zn/c1-4-10-7-21(12(23)14(16,17)18)5-6-22(10)11-8(2)9(3)19-13(15)20-11;/h1,10H,2-3,5-7H2;/q-2;+2/t10-;/m0./s1.
What are the key properties of zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 410.11 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 156843221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).