ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate

C13H20N4O2S — CID 5072145

IUPACethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCN(C)CC1
InChIInChI=1S/C13H20N4O2S/c1-4-19-12(18)10-9-14-13(20-3)15-11(10)17-7-5-16(2)6-8-17/h9H,4-8H2,1-3H3
InChIKeyHWEKACLUFDEQQX-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.13
Rot. Bonds4

About ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 5072145) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID5072145
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Nameethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N1CCN(C)CC1
InChIInChI=1S/C13H20N4O2S/c1-4-19-12(18)10-9-14-13(20-3)15-11(10)17-7-5-16(2)6-8-17/h9H,4-8H2,1-3H3
InChIKeyHWEKACLUFDEQQX-UHFFFAOYSA-N
XLogP1.13
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate (CID 5072145) is ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N1CCN(C)CC1.
What is the InChIKey of ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is HWEKACLUFDEQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-19-12(18)10-9-14-13(20-3)15-11(10)17-7-5-16(2)6-8-17/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 296.40 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 5072145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).