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

C14H20N2O3S — CID 107776855

IUPACmethyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]c(C(C)C)n2)CC1
InChIInChI=1S/C14H20N2O3S/c1-9(2)13-15-10(17)6-11(16-13)20-8-14(4-5-14)7-12(18)19-3/h6,9H,4-5,7-8H2,1-3H3,(H,15,16,17)
InChIKeyGEVQOYDMJSJEAE-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.33
Rot. Bonds6

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

methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776855) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776855
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(=O)[nH]c(C(C)C)n2)CC1
InChIInChI=1S/C14H20N2O3S/c1-9(2)13-15-10(17)6-11(16-13)20-8-14(4-5-14)7-12(18)19-3/h6,9H,4-5,7-8H2,1-3H3,(H,15,16,17)
InChIKeyGEVQOYDMJSJEAE-UHFFFAOYSA-N
XLogP2.33
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.33
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-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107776855) is methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(=O)[nH]c(C(C)C)n2)CC1.
What is the InChIKey of methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is GEVQOYDMJSJEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(2)13-15-10(17)6-11(16-13)20-8-14(4-5-14)7-12(18)19-3/h6,9H,4-5,7-8H2,1-3H3,(H,15,16,17).
What are the key properties of methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 296.39 g/mol, XLogP of 2.33, 6 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-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).