3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol

C20H21N7O2S — CID 142741768

IUPAC3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
SMILESCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1
InChIInChI=1S/C20H21N7O2S/c1-25-9-10-26(30-25)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-29-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
InChIKeyHHUIWWJWDXXMFZ-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.98
Rot. Bonds6

About 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol

3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol (PubChem CID 142741768) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
PubChem CID142741768
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
SMILESCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1
InChIInChI=1S/C20H21N7O2S/c1-25-9-10-26(30-25)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-29-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23)
InChIKeyHHUIWWJWDXXMFZ-UHFFFAOYSA-N
XLogP2.98
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The IUPAC name of 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol (CID 142741768) is 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol.
What is the SMILES notation for 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The canonical SMILES for 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol is CN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1.
What is the InChIKey of 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The InChIKey is HHUIWWJWDXXMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-25-9-10-26(30-25)8-7-22-19-21-6-5-16(23-19)18-17(14-3-2-4-15(28)13-14)24-20-27(18)11-12-29-20/h2-6,11-13,28H,7-10H2,1H3,(H,21,22,23).
What are the key properties of 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol has a molecular weight of 423.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(5-methyl-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol is sourced from PubChem (CID 142741768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).