2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one

C9H15N3O2S — CID 64900398

IUPAC2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one
SMILESCNC(CCO)CSc1nccc(=O)[nH]1
InChIInChI=1S/C9H15N3O2S/c1-10-7(3-5-13)6-15-9-11-4-2-8(14)12-9/h2,4,7,10,13H,3,5-6H2,1H3,(H,11,12,14)
InChIKeyMMTOXEPKRFBFCE-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.17
Rot. Bonds6

About 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one

2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 64900398) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID64900398
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one
SMILESCNC(CCO)CSc1nccc(=O)[nH]1
InChIInChI=1S/C9H15N3O2S/c1-10-7(3-5-13)6-15-9-11-4-2-8(14)12-9/h2,4,7,10,13H,3,5-6H2,1H3,(H,11,12,14)
InChIKeyMMTOXEPKRFBFCE-UHFFFAOYSA-N
XLogP-0.17
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one (CID 64900398) is 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one is CNC(CCO)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is MMTOXEPKRFBFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-10-7(3-5-13)6-15-9-11-4-2-8(14)12-9/h2,4,7,10,13H,3,5-6H2,1H3,(H,11,12,14).
What are the key properties of 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 229.30 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(methylamino)butyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64900398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).