2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione

C16H24N4O2 — CID 3074862

IUPAC2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCCCCC(C(C)=O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H24N4O2/c1-3-4-6-14(13(2)21)15(22)19-9-11-20(12-10-19)16-17-7-5-8-18-16/h5,7-8,14H,3-4,6,9-12H2,1-2H3
InChIKeyCYNWOMAJDPVBPA-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds6

About 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione

2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione (PubChem CID 3074862) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
PubChem CID3074862
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
SMILESCCCCC(C(C)=O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H24N4O2/c1-3-4-6-14(13(2)21)15(22)19-9-11-20(12-10-19)16-17-7-5-8-18-16/h5,7-8,14H,3-4,6,9-12H2,1-2H3
InChIKeyCYNWOMAJDPVBPA-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The IUPAC name of 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione (CID 3074862) is 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione.
What is the SMILES notation for 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The canonical SMILES for 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione is CCCCC(C(C)=O)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
The InChIKey is CYNWOMAJDPVBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-3-4-6-14(13(2)21)15(22)19-9-11-20(12-10-19)16-17-7-5-8-18-16/h5,7-8,14H,3-4,6,9-12H2,1-2H3.
What are the key properties of 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione?
2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione has a molecular weight of 304.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione is sourced from PubChem (CID 3074862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).