4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

C18H23BrFN7 — CID 166601581

IUPAC4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2cc(N3CCN(c4ncc(Br)cc4F)CC3)ncn2)CC1
InChIInChI=1S/C18H23BrFN7/c1-24-2-4-25(5-3-24)16-11-17(23-13-22-16)26-6-8-27(9-7-26)18-15(20)10-14(19)12-21-18/h10-13H,2-9H2,1H3
InChIKeyMMQCGVJYPLRNFP-UHFFFAOYSA-N
MW436.33 g/mol
LogP1.85
Rot. Bonds3

About 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine

4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 166601581) has the molecular formula C18H23BrFN7 and a molecular weight of 436.33 g/mol. Its IUPAC name is 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID166601581
Molecular FormulaC18H23BrFN7
Molecular Weight436.33 g/mol
Exact Mass435.12
IUPAC Name4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2cc(N3CCN(c4ncc(Br)cc4F)CC3)ncn2)CC1
InChIInChI=1S/C18H23BrFN7/c1-24-2-4-25(5-3-24)16-11-17(23-13-22-16)26-6-8-27(9-7-26)18-15(20)10-14(19)12-21-18/h10-13H,2-9H2,1H3
InChIKeyMMQCGVJYPLRNFP-UHFFFAOYSA-N
XLogP1.85
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine (CID 166601581) is 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2cc(N3CCN(c4ncc(Br)cc4F)CC3)ncn2)CC1.
What is the InChIKey of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is MMQCGVJYPLRNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrFN7/c1-24-2-4-25(5-3-24)16-11-17(23-13-22-16)26-6-8-27(9-7-26)18-15(20)10-14(19)12-21-18/h10-13H,2-9H2,1H3.
What are the key properties of 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine?
4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 436.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 166601581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).