methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

C13H18N2O3S — CID 107776887

IUPACmethyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCc1nc(SCC2(CC(=O)OC)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18N2O3S/c1-3-9-14-10(16)6-11(15-9)19-8-13(4-5-13)7-12(17)18-2/h6H,3-5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyBDWBXEBYERSNPC-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.77
Rot. Bonds6

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

methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776887) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776887
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCc1nc(SCC2(CC(=O)OC)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18N2O3S/c1-3-9-14-10(16)6-11(15-9)19-8-13(4-5-13)7-12(17)18-2/h6H,3-5,7-8H2,1-2H3,(H,14,15,16)
InChIKeyBDWBXEBYERSNPC-UHFFFAOYSA-N
XLogP1.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777569
methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107778793
2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155
methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153
4-(2,3-dihydroxypropylsulfanyl)-2-ethyl-1H-pyrimidin-6-one
CID 114578951
methyl 2-[1-[(5-nitro-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777027
methyl 2-[1-[[6-(dimethylcarbamoyl)pyridazin-3-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777050
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-[(3-methylquinolin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107776887) is methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is CCc1nc(SCC2(CC(=O)OC)CC2)cc(=O)[nH]1.
What is the InChIKey of methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is BDWBXEBYERSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-9-14-10(16)6-11(15-9)19-8-13(4-5-13)7-12(17)18-2/h6H,3-5,7-8H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 282.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).