(2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol

C16H22N4O3S — CID 119049531

IUPAC(2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2ncnc3ccc(S(C)(=O)=O)cc23)CC1
InChIInChI=1S/C16H22N4O3S/c1-12(21)10-19-5-7-20(8-6-19)16-14-9-13(24(2,22)23)3-4-15(14)17-11-18-16/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t12-/m1/s1
InChIKeyCDCKJOAYIUXIHO-GFCCVEGCSA-N
MW350.44 g/mol
LogP0.54
Rot. Bonds4

About (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol

(2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol (PubChem CID 119049531) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol
PubChem CID119049531
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol
SMILESC[C@@H](O)CN1CCN(c2ncnc3ccc(S(C)(=O)=O)cc23)CC1
InChIInChI=1S/C16H22N4O3S/c1-12(21)10-19-5-7-20(8-6-19)16-14-9-13(24(2,22)23)3-4-15(14)17-11-18-16/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t12-/m1/s1
InChIKeyCDCKJOAYIUXIHO-GFCCVEGCSA-N
XLogP0.54
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol (CID 119049531) is (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol is C[C@@H](O)CN1CCN(c2ncnc3ccc(S(C)(=O)=O)cc23)CC1.
What is the InChIKey of (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is CDCKJOAYIUXIHO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-12(21)10-19-5-7-20(8-6-19)16-14-9-13(24(2,22)23)3-4-15(14)17-11-18-16/h3-4,9,11-12,21H,5-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol?
(2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 350.44 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(6-methylsulfonylquinazolin-4-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 119049531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).