2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine

C7H10N2O2S — CID 166636916

IUPAC2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ncccn1
InChIInChI=1S/C7H10N2O2S/c1-6(2)12(10,11)7-8-4-3-5-9-7/h3-6H,1-2H3/i1D3,2D3,6D
InChIKeyHPESZWPTOCDGTR-NWOXSKRJSA-N
MW193.28 g/mol
LogP0.66
Rot. Bonds4

About 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine

2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine (PubChem CID 166636916) has the molecular formula C7H10N2O2S and a molecular weight of 193.28 g/mol. Its IUPAC name is 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine.

Molecular Properties

Compound Name2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine
PubChem CID166636916
Molecular FormulaC7H10N2O2S
Molecular Weight193.28 g/mol
Exact Mass193.09
IUPAC Name2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine
SMILES[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ncccn1
InChIInChI=1S/C7H10N2O2S/c1-6(2)12(10,11)7-8-4-3-5-9-7/h3-6H,1-2H3/i1D3,2D3,6D
InChIKeyHPESZWPTOCDGTR-NWOXSKRJSA-N
XLogP0.66
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine?
The IUPAC name of 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine (CID 166636916) is 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine.
What is the SMILES notation for 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine?
The canonical SMILES for 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine is [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])S(=O)(=O)c1ncccn1.
What is the InChIKey of 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine?
The InChIKey is HPESZWPTOCDGTR-NWOXSKRJSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-6(2)12(10,11)7-8-4-3-5-9-7/h3-6H,1-2H3/i1D3,2D3,6D.
What are the key properties of 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine?
2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine has a molecular weight of 193.28 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylsulfonyl)pyrimidine is sourced from PubChem (CID 166636916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).