ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate

C13H19N3O2S — CID 9151473

IUPACethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC1CCCC1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12(17)10-8-14-13(19-2)16-11(10)15-9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyMYJQMHHJSZBXNK-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.73
Rot. Bonds5

About ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 9151473) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID9151473
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nameethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC1CCCC1
InChIInChI=1S/C13H19N3O2S/c1-3-18-12(17)10-8-14-13(19-2)16-11(10)15-9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyMYJQMHHJSZBXNK-UHFFFAOYSA-N
XLogP2.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate (CID 9151473) is ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NC1CCCC1.
What is the InChIKey of ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is MYJQMHHJSZBXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-12(17)10-8-14-13(19-2)16-11(10)15-9-6-4-5-7-9/h8-9H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 9151473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).