4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine

C12H19ClN4S — CID 80547105

IUPAC4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine
SMILESCCC1CN(c2cc(Cl)nc(SC)n2)CCN1C
InChIInChI=1S/C12H19ClN4S/c1-4-9-8-17(6-5-16(9)2)11-7-10(13)14-12(15-11)18-3/h7,9H,4-6,8H2,1-3H3
InChIKeyFMMUMQJULCHYGO-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine

4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine (PubChem CID 80547105) has the molecular formula C12H19ClN4S and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine
PubChem CID80547105
Molecular FormulaC12H19ClN4S
Molecular Weight286.83 g/mol
Exact Mass286.10
IUPAC Name4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine
SMILESCCC1CN(c2cc(Cl)nc(SC)n2)CCN1C
InChIInChI=1S/C12H19ClN4S/c1-4-9-8-17(6-5-16(9)2)11-7-10(13)14-12(15-11)18-3/h7,9H,4-6,8H2,1-3H3
InChIKeyFMMUMQJULCHYGO-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine (CID 80547105) is 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine is CCC1CN(c2cc(Cl)nc(SC)n2)CCN1C.
What is the InChIKey of 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine?
The InChIKey is FMMUMQJULCHYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4S/c1-4-9-8-17(6-5-16(9)2)11-7-10(13)14-12(15-11)18-3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine?
4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine has a molecular weight of 286.83 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-ethyl-4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 80547105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).