[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane

C11H17BF2N4 — CID 176692179

IUPAC[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane
SMILESCB(C)N1CCN(c2ccnc(C(F)F)n2)CC1
InChIInChI=1S/C11H17BF2N4/c1-12(2)18-7-5-17(6-8-18)9-3-4-15-11(16-9)10(13)14/h3-4,10H,5-8H2,1-2H3
InChIKeyWLQXKNHUHBLNFR-UHFFFAOYSA-N
MW254.09 g/mol
LogP1.79
Rot. Bonds3

About [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane

[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane (PubChem CID 176692179) has the molecular formula C11H17BF2N4 and a molecular weight of 254.09 g/mol. Its IUPAC name is [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane.

Molecular Properties

Compound Name[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane
PubChem CID176692179
Molecular FormulaC11H17BF2N4
Molecular Weight254.09 g/mol
Exact Mass254.15
IUPAC Name[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane
SMILESCB(C)N1CCN(c2ccnc(C(F)F)n2)CC1
InChIInChI=1S/C11H17BF2N4/c1-12(2)18-7-5-17(6-8-18)9-3-4-15-11(16-9)10(13)14/h3-4,10H,5-8H2,1-2H3
InChIKeyWLQXKNHUHBLNFR-UHFFFAOYSA-N
XLogP1.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,2'-Bipyrimidine
CID 123444
4-(Piperazin-1-yl)pyrimidin-2-amine
CID 19969682
4-(4-Methylpiperazin-1-YL)pyrimidin-2-amine
CID 25128833
N-butyl-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 58227143
4-(4-methylpiperazin-1-yl)-N-propan-2-ylpyrimidin-2-amine
CID 58227165
4-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 58227388
2-[4-(Propan-2-yl)piperazin-1-yl]pyrimidine
CID 13375504
2-Chloro-4-(4-methylpiperazin-1-yl)pyrimidine
CID 1714225
2,4-Bis(dimethylamino)pyrimidine
CID 239962
4-N-[2-(dimethylamino)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 49856640
(2,2-Dimethyl-propyl)-(4-piperazin-1-yl-pyrimidin-2-yl)-amine
CID 58227381
8-(2-Pyrimidinyl)-8-aza-5-azoniaspiro(4.5)decane
CID 657506

Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane?
The IUPAC name of [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane (CID 176692179) is [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane.
What is the SMILES notation for [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane?
The canonical SMILES for [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane is CB(C)N1CCN(c2ccnc(C(F)F)n2)CC1.
What is the InChIKey of [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane?
The InChIKey is WLQXKNHUHBLNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BF2N4/c1-12(2)18-7-5-17(6-8-18)9-3-4-15-11(16-9)10(13)14/h3-4,10H,5-8H2,1-2H3.
What are the key properties of [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane?
[4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane has a molecular weight of 254.09 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-dimethylborane is sourced from PubChem (CID 176692179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).