2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C18H26N6O — CID 70703789

IUPAC2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1
InChIInChI=1S/C18H26N6O/c1-4-15(5-2)18(25)23-10-8-22(9-11-23)16-12-17(20-13-19-16)24-7-6-14(3)21-24/h6-7,12-13,15H,4-5,8-11H2,1-3H3
InChIKeyLYFDKLDXAGKIQL-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.06
Rot. Bonds5

About 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one

2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 70703789) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
PubChem CID70703789
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1
InChIInChI=1S/C18H26N6O/c1-4-15(5-2)18(25)23-10-8-22(9-11-23)16-12-17(20-13-19-16)24-7-6-14(3)21-24/h6-7,12-13,15H,4-5,8-11H2,1-3H3
InChIKeyLYFDKLDXAGKIQL-UHFFFAOYSA-N
XLogP2.06
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 70703789) is 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(c2cc(-n3ccc(C)n3)ncn2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
The InChIKey is LYFDKLDXAGKIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-4-15(5-2)18(25)23-10-8-22(9-11-23)16-12-17(20-13-19-16)24-7-6-14(3)21-24/h6-7,12-13,15H,4-5,8-11H2,1-3H3.
What are the key properties of 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one?
2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70703789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).