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

C12H16N2O3S — CID 107777011

IUPACmethyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]c(C)n2)CC1
InChIInChI=1S/C12H16N2O3S/c1-8-13-9(15)5-10(14-8)18-7-12(3-4-12)6-11(16)17-2/h5H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyYBWADACSKSDHJL-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.51
Rot. Bonds5

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

methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777011) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777011
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]c(C)n2)CC1
InChIInChI=1S/C12H16N2O3S/c1-8-13-9(15)5-10(14-8)18-7-12(3-4-12)6-11(16)17-2/h5H,3-4,6-7H2,1-2H3,(H,13,14,15)
InChIKeyYBWADACSKSDHJL-UHFFFAOYSA-N
XLogP1.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777011) is methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(=O)[nH]c(C)n2)CC1.
What is the InChIKey of methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is YBWADACSKSDHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-13-9(15)5-10(14-8)18-7-12(3-4-12)6-11(16)17-2/h5H,3-4,6-7H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 268.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).