methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

C12H16N2O3S — CID 114574106

IUPACmethyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H16N2O3S/c1-7(5-11(16)17-2)18-10-6-9(15)13-12(14-10)8-3-4-8/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyUUFWPJPJQQKTPN-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate

methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (PubChem CID 114574106) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
PubChem CID114574106
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
SMILESCOC(=O)CC(C)Sc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H16N2O3S/c1-7(5-11(16)17-2)18-10-6-9(15)13-12(14-10)8-3-4-8/h6-8H,3-5H2,1-2H3,(H,13,14,15)
InChIKeyUUFWPJPJQQKTPN-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The IUPAC name of methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate (CID 114574106) is methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The canonical SMILES for methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is COC(=O)CC(C)Sc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
The InChIKey is UUFWPJPJQQKTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(5-11(16)17-2)18-10-6-9(15)13-12(14-10)8-3-4-8/h6-8H,3-5H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate?
methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate has a molecular weight of 268.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate is sourced from PubChem (CID 114574106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).