methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

C11H13ClN2O3S — CID 114000333

IUPACmethyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H13ClN2O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5H2,1H3,(H,13,14,16)
InChIKeyXHOJYNHUVXUNJR-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.86
Rot. Bonds5

About methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000333) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000333
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Namemethyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C11H13ClN2O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5H2,1H3,(H,13,14,16)
InChIKeyXHOJYNHUVXUNJR-UHFFFAOYSA-N
XLogP1.86
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 114000333) is methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is XHOJYNHUVXUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-17-7(15)4-11(2-3-11)5-18-10-8(12)9(16)13-6-14-10/h6H,2-5H2,1H3,(H,13,14,16).
What are the key properties of methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 288.76 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).