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

C14H18N2O3S — CID 107776928

IUPACmethyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]c(C3CC3)n2)CC1
InChIInChI=1S/C14H18N2O3S/c1-19-12(18)7-14(4-5-14)8-20-11-6-10(17)15-13(16-11)9-2-3-9/h6,9H,2-5,7-8H2,1H3,(H,15,16,17)
InChIKeyIUEBCLWTFWGLQJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.08
Rot. Bonds6

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

methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776928) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776928
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Namemethyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]c(C3CC3)n2)CC1
InChIInChI=1S/C14H18N2O3S/c1-19-12(18)7-14(4-5-14)8-20-11-6-10(17)15-13(16-11)9-2-3-9/h6,9H,2-5,7-8H2,1H3,(H,15,16,17)
InChIKeyIUEBCLWTFWGLQJ-UHFFFAOYSA-N
XLogP2.08
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.08
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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107776928) is methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(=O)[nH]c(C3CC3)n2)CC1.
What is the InChIKey of methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is IUEBCLWTFWGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-19-12(18)7-14(4-5-14)8-20-11-6-10(17)15-13(16-11)9-2-3-9/h6,9H,2-5,7-8H2,1H3,(H,15,16,17).
What are the key properties of methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 294.38 g/mol, XLogP of 2.08, 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-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).