methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate

C10H14N2O2S — CID 61382560

IUPACmethyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ncc(C)cn1
InChIInChI=1S/C10H14N2O2S/c1-8-6-11-10(12-7-8)15-5-3-4-9(13)14-2/h6-7H,3-5H2,1-2H3
InChIKeyKDQDEDVDTZVMGI-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.83
Rot. Bonds5

About methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate

methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 61382560) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID61382560
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate
SMILESCOC(=O)CCCSc1ncc(C)cn1
InChIInChI=1S/C10H14N2O2S/c1-8-6-11-10(12-7-8)15-5-3-4-9(13)14-2/h6-7H,3-5H2,1-2H3
InChIKeyKDQDEDVDTZVMGI-UHFFFAOYSA-N
XLogP1.83
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-3-(5-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62580695
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate
CID 62408578
methyl 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropanoate
CID 115279578
methyl 4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]butanoate
CID 70914818
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl 6-[(5-methyl-2-pyridinyl)amino]hexanoate
CID 62006414
methyl 4-(2-chlorophenyl)sulfanylbutanoate
CID 43378296
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 4-(5-bromo-2-methyl-6-oxopyrimidin-1-yl)butanoate
CID 66308577
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate (CID 61382560) is methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate is COC(=O)CCCSc1ncc(C)cn1.
What is the InChIKey of methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is KDQDEDVDTZVMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-8-6-11-10(12-7-8)15-5-3-4-9(13)14-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate?
methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 226.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 61382560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).