2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride

C20H19ClF3N4O- — CID 53346658

IUPAC2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride
SMILESFC(F)(F)c1cc(-c2ccco2)nc(N2CCN(Cc3ccccc3)CC2)n1.[Cl-]
InChIInChI=1S/C20H19F3N4O.ClH/c21-20(22,23)18-13-16(17-7-4-12-28-17)24-19(25-18)27-10-8-26(9-11-27)14-15-5-2-1-3-6-15;/h1-7,12-13H,8-11,14H2;1H/p-1
InChIKeyLWNNPEOUXWADOO-UHFFFAOYSA-M
MW423.85 g/mol
LogP1.08
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride

2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride (PubChem CID 53346658) has the molecular formula C20H19ClF3N4O- and a molecular weight of 423.85 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride
PubChem CID53346658
Molecular FormulaC20H19ClF3N4O-
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride
SMILESFC(F)(F)c1cc(-c2ccco2)nc(N2CCN(Cc3ccccc3)CC2)n1.[Cl-]
InChIInChI=1S/C20H19F3N4O.ClH/c21-20(22,23)18-13-16(17-7-4-12-28-17)24-19(25-18)27-10-8-26(9-11-27)14-15-5-2-1-3-6-15;/h1-7,12-13H,8-11,14H2;1H/p-1
InChIKeyLWNNPEOUXWADOO-UHFFFAOYSA-M
XLogP1.08
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride (CID 53346658) is 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride is FC(F)(F)c1cc(-c2ccco2)nc(N2CCN(Cc3ccccc3)CC2)n1.[Cl-].
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride?
The InChIKey is LWNNPEOUXWADOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F3N4O.ClH/c21-20(22,23)18-13-16(17-7-4-12-28-17)24-19(25-18)27-10-8-26(9-11-27)14-15-5-2-1-3-6-15;/h1-7,12-13H,8-11,14H2;1H/p-1.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride?
2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride has a molecular weight of 423.85 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine chloride is sourced from PubChem (CID 53346658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).