2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one

C14H18N2O3S — CID 4113681

IUPAC2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCC1CC(=O)NC(SCC(O)COc2ccccc2)=N1
InChIInChI=1S/C14H18N2O3S/c1-10-7-13(18)16-14(15-10)20-9-11(17)8-19-12-5-3-2-4-6-12/h2-6,10-11,17H,7-9H2,1H3,(H,15,16,18)
InChIKeyRSNGOTVTLMCCED-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.42
Rot. Bonds5

About 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one

2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 4113681) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID4113681
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCC1CC(=O)NC(SCC(O)COc2ccccc2)=N1
InChIInChI=1S/C14H18N2O3S/c1-10-7-13(18)16-14(15-10)20-9-11(17)8-19-12-5-3-2-4-6-12/h2-6,10-11,17H,7-9H2,1H3,(H,15,16,18)
InChIKeyRSNGOTVTLMCCED-UHFFFAOYSA-N
XLogP1.42
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one (CID 4113681) is 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one is CC1CC(=O)NC(SCC(O)COc2ccccc2)=N1.
What is the InChIKey of 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is RSNGOTVTLMCCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-7-13(18)16-14(15-10)20-9-11(17)8-19-12-5-3-2-4-6-12/h2-6,10-11,17H,7-9H2,1H3,(H,15,16,18).
What are the key properties of 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one?
2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 294.38 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenoxypropyl)sulfanyl-4-methyl-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 4113681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).