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

C16H18N2O3S — CID 136684553

IUPACethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nc(CC)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O3S/c1-3-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19)
InChIKeyGDIPAMDDYHKWRI-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.80
Rot. Bonds6

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

ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 136684553) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID136684553
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nameethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCOC(=O)c1ccc(CSc2nc(CC)cc(=O)[nH]2)cc1
InChIInChI=1S/C16H18N2O3S/c1-3-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19)
InChIKeyGDIPAMDDYHKWRI-UHFFFAOYSA-N
XLogP2.80
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
methyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136686337
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
ethyl 2-[4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]benzoate
CID 135985982
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
methyl 4-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 135561481
ethyl 4-[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperazine-1-carboxylate
CID 135561508
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3360464
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylpropyl)acetamide
CID 136615773
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
ethyl 4-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetyl]amino]piperidine-1-carboxylate
CID 135952668
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 136684553) is ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is CCOC(=O)c1ccc(CSc2nc(CC)cc(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is GDIPAMDDYHKWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-13-9-14(19)18-16(17-13)22-10-11-5-7-12(8-6-11)15(20)21-4-2/h5-9H,3-4,10H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 136684553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).