3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol

C20H23N7O4S — CID 156569645

IUPAC3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
SMILESO=S1(=O)NCCCN1CC/N=C1\N=CCC(c2c(-c3cccc(O)c3)nc3occn23)N1
InChIInChI=1S/C20H23N7O4S/c28-15-4-1-3-14(13-15)17-18(27-11-12-31-20(27)25-17)16-5-7-21-19(24-16)22-8-10-26-9-2-6-23-32(26,29)30/h1,3-4,7,11-13,16,23,28H,2,5-6,8-10H2,(H,22,24)
InChIKeyCBTXKCPZYUPHNK-UHFFFAOYSA-N
MW457.52 g/mol
LogP1.30
Rot. Bonds5

About 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol

3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol (PubChem CID 156569645) has the molecular formula C20H23N7O4S and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
PubChem CID156569645
Molecular FormulaC20H23N7O4S
Molecular Weight457.52 g/mol
Exact Mass457.15
IUPAC Name3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
SMILESO=S1(=O)NCCCN1CC/N=C1\N=CCC(c2c(-c3cccc(O)c3)nc3occn23)N1
InChIInChI=1S/C20H23N7O4S/c28-15-4-1-3-14(13-15)17-18(27-11-12-31-20(27)25-17)16-5-7-21-19(24-16)22-8-10-26-9-2-6-23-32(26,29)30/h1,3-4,7,11-13,16,23,28H,2,5-6,8-10H2,(H,22,24)
InChIKeyCBTXKCPZYUPHNK-UHFFFAOYSA-N
XLogP1.30
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The IUPAC name of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol (CID 156569645) is 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol.
What is the SMILES notation for 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The canonical SMILES for 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol is O=S1(=O)NCCCN1CC/N=C1\N=CCC(c2c(-c3cccc(O)c3)nc3occn23)N1.
What is the InChIKey of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
The InChIKey is CBTXKCPZYUPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O4S/c28-15-4-1-3-14(13-15)17-18(27-11-12-31-20(27)25-17)16-5-7-21-19(24-16)22-8-10-26-9-2-6-23-32(26,29)30/h1,3-4,7,11-13,16,23,28H,2,5-6,8-10H2,(H,22,24).
What are the key properties of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol?
3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol has a molecular weight of 457.52 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylimino]-5,6-dihydro-1H-pyrimidin-6-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol is sourced from PubChem (CID 156569645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).