propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

C22H22N2O4S — CID 136687493

IUPACpropyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCCOC(=O)c1ccc(CSc2nc(COc3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-12-27-21(26)17-10-8-16(9-11-17)15-29-22-23-18(13-20(25)24-22)14-28-19-6-4-3-5-7-19/h3-11,13H,2,12,14-15H2,1H3,(H,23,24,25)
InChIKeyUMNHOGGGQOIVON-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.21
Rot. Bonds9

About propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 136687493) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID136687493
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namepropyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCCOC(=O)c1ccc(CSc2nc(COc3ccccc3)cc(=O)[nH]2)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-12-27-21(26)17-10-8-16(9-11-17)15-29-22-23-18(13-20(25)24-22)14-28-19-6-4-3-5-7-19/h3-11,13H,2,12,14-15H2,1H3,(H,23,24,25)
InChIKeyUMNHOGGGQOIVON-UHFFFAOYSA-N
XLogP4.21
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
ethyl 4-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687511
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687515
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 136687474
N-(4-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687522
methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 136687493) is propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is CCCOC(=O)c1ccc(CSc2nc(COc3ccccc3)cc(=O)[nH]2)cc1.
What is the InChIKey of propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is UMNHOGGGQOIVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-12-27-21(26)17-10-8-16(9-11-17)15-29-22-23-18(13-20(25)24-22)14-28-19-6-4-3-5-7-19/h3-11,13H,2,12,14-15H2,1H3,(H,23,24,25).
What are the key properties of propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 136687493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).