ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate

C12H19N3O2S — CID 116647749

IUPACethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCCSCc1nc(C)c(C(=O)OCC)c(N)n1
InChIInChI=1S/C12H19N3O2S/c1-4-6-18-7-9-14-8(3)10(11(13)15-9)12(16)17-5-2/h4-7H2,1-3H3,(H2,13,14,15)
InChIKeyVDIONWCGXNLLIX-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate

ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate (PubChem CID 116647749) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
PubChem CID116647749
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCCSCc1nc(C)c(C(=O)OCC)c(N)n1
InChIInChI=1S/C12H19N3O2S/c1-4-6-18-7-9-14-8(3)10(11(13)15-9)12(16)17-5-2/h4-7H2,1-3H3,(H2,13,14,15)
InChIKeyVDIONWCGXNLLIX-UHFFFAOYSA-N
XLogP2.19
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65129168
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
ethyl 4-amino-6-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 116647711
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
4-amino-6-methyl-2-(2-methylpropylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647312
ethyl 4-amino-6-methyl-2-(phenoxymethyl)pyrimidine-5-carboxylate
CID 116647779
4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647398
ethyl 2-(propylsulfanylmethyl)pyrimidine-4-carboxylate
CID 165444496
2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
CID 65129167
4-methyl-6-(propylsulfanylmethyl)-1,3,5-triazin-2-amine
CID 65134073

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate (CID 116647749) is ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate is CCCSCc1nc(C)c(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate?
The InChIKey is VDIONWCGXNLLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-4-6-18-7-9-14-8(3)10(11(13)15-9)12(16)17-5-2/h4-7H2,1-3H3,(H2,13,14,15).
What are the key properties of ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate?
ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116647749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).