1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate

C8H11N3O2S — CID 141148960

IUPAC1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1ncc(C(=O)OC(C)N)cn1
InChIInChI=1S/C8H11N3O2S/c1-5(9)13-7(12)6-3-10-8(14-2)11-4-6/h3-5H,9H2,1-2H3
InChIKeyBPPSTAAEBSIROQ-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.66
Rot. Bonds3

About 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate

1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 141148960) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID141148960
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate
SMILESCSc1ncc(C(=O)OC(C)N)cn1
InChIInChI=1S/C8H11N3O2S/c1-5(9)13-7(12)6-3-10-8(14-2)11-4-6/h3-5H,9H2,1-2H3
InChIKeyBPPSTAAEBSIROQ-UHFFFAOYSA-N
XLogP0.66
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
[ethyl(pentyl)amino] 2-methylsulfanylpyrimidine-5-carboxylate
CID 175054104
cyclopentanamine;2-methylsulfanylpyrimidine-5-carboxylic acid
CID 174839312
1-aminoethyl pyridine-2-carboxylate
CID 141264689
2-methylsulfanylpyrimidin-5-ol
CID 588357
butan-2-yl 5-bromo-2-methylsulfanylpyrimidine-4-carboxylate
CID 123187615
2-methylsulfanyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]pyrimidine-5-carboxamide
CID 51498500
ethyl 3-(2-methylsulfanylpyrimidin-5-yl)prop-2-enoate
CID 169480084
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134406052
bis(1-oxo-1-propan-2-yloxypropan-2-yl) pyridine-2,5-dicarboxylate
CID 14210543
N-(2-methoxyphenyl)-2-methylsulfanylpyrimidine-5-carboxamide
CID 2226358

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate (CID 141148960) is 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate is CSc1ncc(C(=O)OC(C)N)cn1.
What is the InChIKey of 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is BPPSTAAEBSIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-5(9)13-7(12)6-3-10-8(14-2)11-4-6/h3-5H,9H2,1-2H3.
What are the key properties of 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate?
1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl 2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 141148960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).