ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C12H20N4O2S — CID 168916827

IUPACethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(SC)nc(N)c1C(=O)OCC
InChIInChI=1S/C12H20N4O2S/c1-4-6-7-14-10-8(11(17)18-5-2)9(13)15-12(16-10)19-3/h4-7H2,1-3H3,(H3,13,14,15,16)
InChIKeyOECFKBGJRZROAX-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.17
Rot. Bonds7

About ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 168916827) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID168916827
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Nameethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCCCNc1nc(SC)nc(N)c1C(=O)OCC
InChIInChI=1S/C12H20N4O2S/c1-4-6-7-14-10-8(11(17)18-5-2)9(13)15-12(16-10)19-3/h4-7H2,1-3H3,(H3,13,14,15,16)
InChIKeyOECFKBGJRZROAX-UHFFFAOYSA-N
XLogP2.17
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 168916827) is ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate is CCCCNc1nc(SC)nc(N)c1C(=O)OCC.
What is the InChIKey of ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is OECFKBGJRZROAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-6-7-14-10-8(11(17)18-5-2)9(13)15-12(16-10)19-3/h4-7H2,1-3H3,(H3,13,14,15,16).
What are the key properties of ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 168916827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).