3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one

C20H24N4O2 — CID 118774662

IUPAC3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C20H24N4O2/c1-3-4-9-17-20(26)23(2)12-13-24(17)19(25)16-8-5-7-15(14-16)18-21-10-6-11-22-18/h5-8,10-11,14,17H,3-4,9,12-13H2,1-2H3
InChIKeyBCRWYASJXKCHAK-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.62
Rot. Bonds5

About 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one

3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one (PubChem CID 118774662) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
PubChem CID118774662
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
SMILESCCCCC1C(=O)N(C)CCN1C(=O)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C20H24N4O2/c1-3-4-9-17-20(26)23(2)12-13-24(17)19(25)16-8-5-7-15(14-16)18-21-10-6-11-22-18/h5-8,10-11,14,17H,3-4,9,12-13H2,1-2H3
InChIKeyBCRWYASJXKCHAK-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one?
The IUPAC name of 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one (CID 118774662) is 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one.
What is the SMILES notation for 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one?
The canonical SMILES for 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one is CCCCC1C(=O)N(C)CCN1C(=O)c1cccc(-c2ncccn2)c1.
What is the InChIKey of 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one?
The InChIKey is BCRWYASJXKCHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-4-9-17-20(26)23(2)12-13-24(17)19(25)16-8-5-7-15(14-16)18-21-10-6-11-22-18/h5-8,10-11,14,17H,3-4,9,12-13H2,1-2H3.
What are the key properties of 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one?
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one has a molecular weight of 352.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one is sourced from PubChem (CID 118774662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).