ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

C17H20N2O3S — CID 136687859

IUPACethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H20N2O3S/c1-4-22-16(21)12(3)23-17-18-11(2)14(15(20)19-17)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,18,19,20)
InChIKeyXQFMKVIVJMOYQE-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.71
Rot. Bonds6

About ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 136687859) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID136687859
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H20N2O3S/c1-4-22-16(21)12(3)23-17-18-11(2)14(15(20)19-17)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,18,19,20)
InChIKeyXQFMKVIVJMOYQE-UHFFFAOYSA-N
XLogP2.71
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135456870
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)butanamide
CID 136687891
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616661
5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 801753
ethyl (2R)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate;ethyl (2S)-2-[2-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-phenylpropanoate
CID 139189321
5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135617939
2-amino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135469356
ethyl 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 136630510
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 136687859) is ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(C)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is XQFMKVIVJMOYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-22-16(21)12(3)23-17-18-11(2)14(15(20)19-17)10-13-8-6-5-7-9-13/h5-9,12H,4,10H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 332.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 136687859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).