2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C12H17N3O2S — CID 9144253

IUPAC2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H]1CCCN(C(=O)CSc2nccc(=O)[nH]2)C1
InChIInChI=1S/C12H17N3O2S/c1-9-3-2-6-15(7-9)11(17)8-18-12-13-5-4-10(16)14-12/h4-5,9H,2-3,6-8H2,1H3,(H,13,14,16)/t9-/m1/s1
InChIKeyZAZVKWCVYBGDLL-SECBINFHSA-N
MW267.35 g/mol
LogP1.12
Rot. Bonds3

About 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 9144253) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID9144253
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@@H]1CCCN(C(=O)CSc2nccc(=O)[nH]2)C1
InChIInChI=1S/C12H17N3O2S/c1-9-3-2-6-15(7-9)11(17)8-18-12-13-5-4-10(16)14-12/h4-5,9H,2-3,6-8H2,1H3,(H,13,14,16)/t9-/m1/s1
InChIKeyZAZVKWCVYBGDLL-SECBINFHSA-N
XLogP1.12
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 9144253) is 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is C[C@@H]1CCCN(C(=O)CSc2nccc(=O)[nH]2)C1.
What is the InChIKey of 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZAZVKWCVYBGDLL-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9-3-2-6-15(7-9)11(17)8-18-12-13-5-4-10(16)14-12/h4-5,9H,2-3,6-8H2,1H3,(H,13,14,16)/t9-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 267.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 9144253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).