methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate

C10H14N2O3S — CID 103670630

IUPACmethyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nccc(OC)n1
InChIInChI=1S/C10H14N2O3S/c1-7(6-9(13)15-3)16-10-11-5-4-8(12-10)14-2/h4-5,7H,6H2,1-3H3
InChIKeyKHLIFJLPFRPCPO-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.53
Rot. Bonds5

About methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate

methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate (PubChem CID 103670630) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
PubChem CID103670630
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nccc(OC)n1
InChIInChI=1S/C10H14N2O3S/c1-7(6-9(13)15-3)16-10-11-5-4-8(12-10)14-2/h4-5,7H,6H2,1-3H3
InChIKeyKHLIFJLPFRPCPO-UHFFFAOYSA-N
XLogP1.53
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-furo[3,2-c]pyridin-4-ylsulfanylbutanoate
CID 106535038
methyl 3-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]butanoate
CID 114448569
methyl 3-[(2-oxo-1H-pyrazin-3-yl)sulfanyl]butanoate
CID 114570709
methyl 3-phenylsulfanylbutanoate
CID 10750953
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
methyl 3-(5,6-dimethylpyrazin-2-yl)sulfanylbutanoate
CID 114474956
N-(4-methoxypyrimidin-2-yl)-3-methylbutanamide
CID 130219531
4-pyrimidin-2-ylsulfanylpentan-2-one
CID 64725871
methyl 3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
CID 66113291
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate (CID 103670630) is methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate is COC(=O)CC(C)Sc1nccc(OC)n1.
What is the InChIKey of methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is KHLIFJLPFRPCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7(6-9(13)15-3)16-10-11-5-4-8(12-10)14-2/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate?
methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 242.30 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxypyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 103670630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).