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

C11H19N3O2S — CID 64900397

IUPAC2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNC(CCO)CSc1nccc(=O)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-2-5-12-9(4-7-15)8-17-11-13-6-3-10(16)14-11/h3,6,9,12,15H,2,4-5,7-8H2,1H3,(H,13,14,16)
InChIKeyDXRJWZXCOMIBKK-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.61
Rot. Bonds8

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

2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 64900397) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID64900397
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNC(CCO)CSc1nccc(=O)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-2-5-12-9(4-7-15)8-17-11-13-6-3-10(16)14-11/h3,6,9,12,15H,2,4-5,7-8H2,1H3,(H,13,14,16)
InChIKeyDXRJWZXCOMIBKK-UHFFFAOYSA-N
XLogP0.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.61
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-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one (CID 64900397) is 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one is CCCNC(CCO)CSc1nccc(=O)[nH]1.
What is the InChIKey of 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is DXRJWZXCOMIBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-2-5-12-9(4-7-15)8-17-11-13-6-3-10(16)14-11/h3,6,9,12,15H,2,4-5,7-8H2,1H3,(H,13,14,16).
What are the key properties of 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one?
2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 257.36 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 64900397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).