ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate

C11H17N3O2S — CID 3142724

IUPACethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate
SMILESCCCCSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C11H17N3O2S/c1-3-5-6-17-11-13-7-8(9(12)14-11)10(15)16-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14)
InChIKeyZGIWBBOWHHBPTF-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.13
Rot. Bonds6

About ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate (PubChem CID 3142724) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate
PubChem CID3142724
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate
SMILESCCCCSc1ncc(C(=O)OCC)c(N)n1
InChIInChI=1S/C11H17N3O2S/c1-3-5-6-17-11-13-7-8(9(12)14-11)10(15)16-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14)
InChIKeyZGIWBBOWHHBPTF-UHFFFAOYSA-N
XLogP2.13
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate (CID 3142724) is ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate is CCCCSc1ncc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate?
The InChIKey is ZGIWBBOWHHBPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-5-6-17-11-13-7-8(9(12)14-11)10(15)16-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14).
What are the key properties of ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 3142724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).