3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol

C20H21N7O4S — CID 156569518

IUPAC3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol
SMILESC#COc1nc(-c2cccc(O)c2)c(-c2ccnc(NCCN3CCNS3(=O)=O)n2)n1C
InChIInChI=1S/C20H21N7O4S/c1-3-31-20-25-17(14-5-4-6-15(28)13-14)18(26(20)2)16-7-8-21-19(24-16)22-9-11-27-12-10-23-32(27,29)30/h1,4-8,13,23,28H,9-12H2,2H3,(H,21,22,24)
InChIKeyYDLJXRXFOUKQHN-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.78
Rot. Bonds7

About 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol

3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol (PubChem CID 156569518) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol
PubChem CID156569518
Molecular FormulaC20H21N7O4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol
SMILESC#COc1nc(-c2cccc(O)c2)c(-c2ccnc(NCCN3CCNS3(=O)=O)n2)n1C
InChIInChI=1S/C20H21N7O4S/c1-3-31-20-25-17(14-5-4-6-15(28)13-14)18(26(20)2)16-7-8-21-19(24-16)22-9-11-27-12-10-23-32(27,29)30/h1,4-8,13,23,28H,9-12H2,2H3,(H,21,22,24)
InChIKeyYDLJXRXFOUKQHN-UHFFFAOYSA-N
XLogP0.78
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol?
The IUPAC name of 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol (CID 156569518) is 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol.
What is the SMILES notation for 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol?
The canonical SMILES for 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol is C#COc1nc(-c2cccc(O)c2)c(-c2ccnc(NCCN3CCNS3(=O)=O)n2)n1C.
What is the InChIKey of 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol?
The InChIKey is YDLJXRXFOUKQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-3-31-20-25-17(14-5-4-6-15(28)13-14)18(26(20)2)16-7-8-21-19(24-16)22-9-11-27-12-10-23-32(27,29)30/h1,4-8,13,23,28H,9-12H2,2H3,(H,21,22,24).
What are the key properties of 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol?
3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol has a molecular weight of 455.50 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]-2-ethynoxy-1-methylimidazol-4-yl]phenol is sourced from PubChem (CID 156569518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).