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

C11H14N2O3S — CID 107776846

IUPACmethyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H14N2O3S/c1-16-10(15)5-11(2-3-11)6-17-9-4-8(14)12-7-13-9/h4,7H,2-3,5-6H2,1H3,(H,12,13,14)
InChIKeyPIIXGHQTIAVDGN-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.21
Rot. Bonds5

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

methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776846) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776846
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Namemethyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]cn2)CC1
InChIInChI=1S/C11H14N2O3S/c1-16-10(15)5-11(2-3-11)6-17-9-4-8(14)12-7-13-9/h4,7H,2-3,5-6H2,1H3,(H,12,13,14)
InChIKeyPIIXGHQTIAVDGN-UHFFFAOYSA-N
XLogP1.21
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107776846) is methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(=O)[nH]cn2)CC1.
What is the InChIKey of methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is PIIXGHQTIAVDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-16-10(15)5-11(2-3-11)6-17-9-4-8(14)12-7-13-9/h4,7H,2-3,5-6H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 254.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).