methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate

C17H18N4O2S — CID 100775962

IUPACmethyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)c(C#N)c(C(C)C)n2)cc1
InChIInChI=1S/C17H18N4O2S/c1-10(2)14-13(8-18)15(19)21-17(20-14)24-9-11-4-6-12(7-5-11)16(22)23-3/h4-7,10H,9H2,1-3H3,(H2,19,20,21)
InChIKeyOESJQLLMKVVGQS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.13
Rot. Bonds5

About methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 100775962) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID100775962
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(N)c(C#N)c(C(C)C)n2)cc1
InChIInChI=1S/C17H18N4O2S/c1-10(2)14-13(8-18)15(19)21-17(20-14)24-9-11-4-6-12(7-5-11)16(22)23-3/h4-7,10H,9H2,1-3H3,(H2,19,20,21)
InChIKeyOESJQLLMKVVGQS-UHFFFAOYSA-N
XLogP3.13
TPSA101.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-amino-6-benzylsulfanyl-3-cyano-5-(methyliminomethyl)-4-pyridinyl]benzoate
CID 163542495
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylmethyl]benzoate
CID 4747020
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
4-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 23007756
methyl 4-amino-6-benzylsulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 44623229
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
methyl 4-(naphthalen-1-ylsulfanylmethyl)benzoate
CID 126179692
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
CID 6408885
methyl 4-[(3-aminophenyl)sulfanylmethyl]benzoate
CID 69486449
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate (CID 100775962) is methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(N)c(C#N)c(C(C)C)n2)cc1.
What is the InChIKey of methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is OESJQLLMKVVGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-10(2)14-13(8-18)15(19)21-17(20-14)24-9-11-4-6-12(7-5-11)16(22)23-3/h4-7,10H,9H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-5-cyano-6-propan-2-ylpyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 100775962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).