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

C13H14N4O2S — CID 958878

IUPACmethyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)cc(N)n2)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)
InChIKeyLGOUGJBIFOBRRV-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.72
Rot. Bonds4

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

methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 958878) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID958878
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Namemethyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)cc(N)n2)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)
InChIKeyLGOUGJBIFOBRRV-UHFFFAOYSA-N
XLogP1.72
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-Chloro-2-[[(3-carbomethoxyphenyl)methyl]thio]-4-pyrimidinamine
CID 470526
3-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 650951
2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 2708742
Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate
CID 715507
Methyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2168982
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
6-Chloro-2-[[(4-carbomethoxyphenyl)methyl]thio]-4-pyrimidinamine
CID 470525
Ethyl 4-({2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]butanoyl}amino)benzoate
CID 2964288
Methyl 4-(((4-methyl-6-morpholinopyrimidin-2-yl)thio)methyl)benzoate
CID 24320991
Methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate
CID 134929830
4-[[4-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 8100839
Methyl 4-({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoate
CID 24321002

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate (CID 958878) is methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(N)cc(N)n2)cc1.
What is the InChIKey of methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is LGOUGJBIFOBRRV-UHFFFAOYSA-N. 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).
What are the key properties of methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 290.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 958878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).