ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate

C13H21N3O2S — CID 82928927

IUPACethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(CC)CC)nc1N
InChIInChI=1S/C13H21N3O2S/c1-4-9(5-2)8-19-13-15-7-10(11(14)16-13)12(17)18-6-3/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16)
InChIKeyICQGKRKHWCPWLA-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.76
Rot. Bonds7

About ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 82928927) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
PubChem CID82928927
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(CC)CC)nc1N
InChIInChI=1S/C13H21N3O2S/c1-4-9(5-2)8-19-13-15-7-10(11(14)16-13)12(17)18-6-3/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16)
InChIKeyICQGKRKHWCPWLA-UHFFFAOYSA-N
XLogP2.76
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 78910001
ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
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CID 16543032
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
CID 78925728
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
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ethyl 4-amino-2-(6-hydroxyhexylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
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ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate (CID 82928927) is ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(CC)CC)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is ICQGKRKHWCPWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-9(5-2)8-19-13-15-7-10(11(14)16-13)12(17)18-6-3/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16).
What are the key properties of ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 82928927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).