ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate

C11H16N4O3S — CID 78908165

IUPACethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCNC(C)=O)nc1N
InChIInChI=1S/C11H16N4O3S/c1-3-18-10(17)8-6-14-11(15-9(8)12)19-5-4-13-7(2)16/h6H,3-5H2,1-2H3,(H,13,16)(H2,12,14,15)
InChIKeyZEJBSQZAQSNCAQ-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.46
Rot. Bonds6

About ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate

ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate (PubChem CID 78908165) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
PubChem CID78908165
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Nameethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCNC(C)=O)nc1N
InChIInChI=1S/C11H16N4O3S/c1-3-18-10(17)8-6-14-11(15-9(8)12)19-5-4-13-7(2)16/h6H,3-5H2,1-2H3,(H,13,16)(H2,12,14,15)
InChIKeyZEJBSQZAQSNCAQ-UHFFFAOYSA-N
XLogP0.46
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
CID 78925728
ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate
CID 103736277
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148
ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate
CID 113447943
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 2-[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
CID 16572327
ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
CID 115330608
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
CID 47502464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate (CID 78908165) is ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCNC(C)=O)nc1N.
What is the InChIKey of ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate?
The InChIKey is ZEJBSQZAQSNCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-3-18-10(17)8-6-14-11(15-9(8)12)19-5-4-13-7(2)16/h6H,3-5H2,1-2H3,(H,13,16)(H2,12,14,15).
What are the key properties of ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate?
ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate is sourced from PubChem (CID 78908165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).