4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one

C9H14N2O3S — CID 114578951

IUPAC4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(SCC(O)CO)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-2-7-10-8(14)3-9(11-7)15-5-6(13)4-12/h3,6,12-13H,2,4-5H2,1H3,(H,10,11,14)
InChIKeyWOXMYRHKGSMIIR-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.22
Rot. Bonds5

About 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one

4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one (PubChem CID 114578951) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one
PubChem CID114578951
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(SCC(O)CO)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O3S/c1-2-7-10-8(14)3-9(11-7)15-5-6(13)4-12/h3,6,12-13H,2,4-5H2,1H3,(H,10,11,14)
InChIKeyWOXMYRHKGSMIIR-UHFFFAOYSA-N
XLogP-0.22
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one (CID 114578951) is 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one is CCc1nc(SCC(O)CO)cc(=O)[nH]1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is WOXMYRHKGSMIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-2-7-10-8(14)3-9(11-7)15-5-6(13)4-12/h3,6,12-13H,2,4-5H2,1H3,(H,10,11,14).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one?
4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 230.29 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).