methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate

C13H15N4O2S+ — CID 4747020

IUPACmethyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)cc(N)[nH+]2)cc1
InChIInChI=1S/C13H14N4O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)/p+1
InChIKeyLGOUGJBIFOBRRV-UHFFFAOYSA-O
MW291.36 g/mol
LogP1.14
Rot. Bonds4

About methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate

methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate (PubChem CID 4747020) has the molecular formula C13H15N4O2S+ and a molecular weight of 291.36 g/mol. Its IUPAC name is methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
PubChem CID4747020
Molecular FormulaC13H15N4O2S+
Molecular Weight291.36 g/mol
Exact Mass291.09
IUPAC Namemethyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)cc(N)[nH+]2)cc1
InChIInChI=1S/C13H14N4O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)/p+1
InChIKeyLGOUGJBIFOBRRV-UHFFFAOYSA-O
XLogP1.14
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

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methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
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methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
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methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
CID 6408885
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
ethyl 4-[(4-methoxycarbonylphenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
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methyl 4-[(4-methylquinolin-2-yl)sulfanylmethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate (CID 4747020) is methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(N)cc(N)[nH+]2)cc1.
What is the InChIKey of methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate?
The InChIKey is LGOUGJBIFOBRRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N4O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H4,14,15,16,17)/p+1.
What are the key properties of methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate has a molecular weight of 291.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 4747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).