(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone

C17H21N3O4S — CID 50983864

IUPAC(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@@H](c3sccc3C)[C@H](O)C2)nc(OC)n1
InChIInChI=1S/C17H21N3O4S/c1-10-5-7-25-15(10)11-4-6-20(9-13(11)21)16(22)12-8-14(23-2)19-17(18-12)24-3/h5,7-8,11,13,21H,4,6,9H2,1-3H3/t11-,13-/m1/s1
InChIKeyUCOOSZMMJCVAPL-DGCLKSJQSA-N
MW363.44 g/mol
LogP1.85
Rot. Bonds4

About (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone

(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone (PubChem CID 50983864) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone
PubChem CID50983864
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CC[C@@H](c3sccc3C)[C@H](O)C2)nc(OC)n1
InChIInChI=1S/C17H21N3O4S/c1-10-5-7-25-15(10)11-4-6-20(9-13(11)21)16(22)12-8-14(23-2)19-17(18-12)24-3/h5,7-8,11,13,21H,4,6,9H2,1-3H3/t11-,13-/m1/s1
InChIKeyUCOOSZMMJCVAPL-DGCLKSJQSA-N
XLogP1.85
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone (CID 50983864) is (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CC[C@@H](c3sccc3C)[C@H](O)C2)nc(OC)n1.
What is the InChIKey of (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone?
The InChIKey is UCOOSZMMJCVAPL-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-10-5-7-25-15(10)11-4-6-20(9-13(11)21)16(22)12-8-14(23-2)19-17(18-12)24-3/h5,7-8,11,13,21H,4,6,9H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone?
(2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone has a molecular weight of 363.44 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxypyrimidin-4-yl)-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 50983864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).