2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol

C13H12N4O2 — CID 54587360

IUPAC2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol
SMILES[3H]C([3H])([3H])N(c1ncc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C13H12N4O2/c1-17(2)13-14-6-8(7-15-13)12-16-10-4-3-9(18)5-11(10)19-12/h3-7,18H,1-2H3/i1T3,2T3
InChIKeyIMVSIIKTEDBTKB-VQBNBCTGSA-N
MW268.31 g/mol
LogP2.06
Rot. Bonds4

About 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol

2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol (PubChem CID 54587360) has the molecular formula C13H12N4O2 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol
PubChem CID54587360
Molecular FormulaC13H12N4O2
Molecular Weight268.31 g/mol
Exact Mass268.15
IUPAC Name2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol
SMILES[3H]C([3H])([3H])N(c1ncc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H]
InChIInChI=1S/C13H12N4O2/c1-17(2)13-14-6-8(7-15-13)12-16-10-4-3-9(18)5-11(10)19-12/h3-7,18H,1-2H3/i1T3,2T3
InChIKeyIMVSIIKTEDBTKB-VQBNBCTGSA-N
XLogP2.06
TPSA75.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol?
The IUPAC name of 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol (CID 54587360) is 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol is [3H]C([3H])([3H])N(c1ncc(-c2nc3ccc(O)cc3o2)cn1)C([3H])([3H])[3H].
What is the InChIKey of 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol?
The InChIKey is IMVSIIKTEDBTKB-VQBNBCTGSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-17(2)13-14-6-8(7-15-13)12-16-10-4-3-9(18)5-11(10)19-12/h3-7,18H,1-2H3/i1T3,2T3.
What are the key properties of 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol?
2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol has a molecular weight of 268.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(tritritiomethyl)amino]pyrimidin-5-yl]-1,3-benzoxazol-6-ol is sourced from PubChem (CID 54587360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).