ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate

C12H15N3O2S — CID 113447943

IUPACethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate
SMILESCC#CCCSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C12H15N3O2S/c1-3-5-6-7-18-12-14-8-9(10(13)15-12)11(16)17-4-2/h8H,4,6-7H2,1-2H3,(H2,13,14,15)
InChIKeyFHAFAQVYXOIFNF-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.74
Rot. Bonds5

About ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate (PubChem CID 113447943) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate
PubChem CID113447943
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nameethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate
SMILESCC#CCCSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C12H15N3O2S/c1-3-5-6-7-18-12-14-8-9(10(13)15-12)11(16)17-4-2/h8H,4,6-7H2,1-2H3,(H2,13,14,15)
InChIKeyFHAFAQVYXOIFNF-UHFFFAOYSA-N
XLogP1.74
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
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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
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CID 78908165
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-(4-cyano-4-methylpentyl)sulfanylpyrimidine-5-carboxylate
CID 79489504
ethyl 4-amino-2-(2-pyrazol-1-ylethylsulfanyl)pyrimidine-5-carboxylate
CID 47502464
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate (CID 113447943) is ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate is CC#CCCSc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate?
The InChIKey is FHAFAQVYXOIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-5-6-7-18-12-14-8-9(10(13)15-12)11(16)17-4-2/h8H,4,6-7H2,1-2H3,(H2,13,14,15).
What are the key properties of ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-pent-3-ynylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 113447943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).