4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one

C8H12N2O3S — CID 114578971

IUPAC4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(SC(C)CO)nc[nH]c1=O
InChIInChI=1S/C8H12N2O3S/c1-5(3-11)14-8-6(13-2)7(12)9-4-10-8/h4-5,11H,3H2,1-2H3,(H,9,10,12)
InChIKeyWKBHTYREUPPSKY-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.25
Rot. Bonds4

About 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one

4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one (PubChem CID 114578971) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
PubChem CID114578971
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(SC(C)CO)nc[nH]c1=O
InChIInChI=1S/C8H12N2O3S/c1-5(3-11)14-8-6(13-2)7(12)9-4-10-8/h4-5,11H,3H2,1-2H3,(H,9,10,12)
InChIKeyWKBHTYREUPPSKY-UHFFFAOYSA-N
XLogP0.25
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one (CID 114578971) is 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one is COc1c(SC(C)CO)nc[nH]c1=O.
What is the InChIKey of 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WKBHTYREUPPSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5(3-11)14-8-6(13-2)7(12)9-4-10-8/h4-5,11H,3H2,1-2H3,(H,9,10,12).
What are the key properties of 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one?
4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 216.26 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypropan-2-ylsulfanyl)-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114578971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).