2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine

C17H22F2N6 — CID 155798355

IUPAC2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine
SMILESCc1nc(C(C)(C)C)nc(N2CCN(c3ncc(F)cn3)CC2)c1F
InChIInChI=1S/C17H22F2N6/c1-11-13(19)14(23-15(22-11)17(2,3)4)24-5-7-25(8-6-24)16-20-9-12(18)10-21-16/h9-10H,5-8H2,1-4H3
InChIKeyLGJSPOHCAXTPHB-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.48
Rot. Bonds2

About 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine

2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine (PubChem CID 155798355) has the molecular formula C17H22F2N6 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine
PubChem CID155798355
Molecular FormulaC17H22F2N6
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Name2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine
SMILESCc1nc(C(C)(C)C)nc(N2CCN(c3ncc(F)cn3)CC2)c1F
InChIInChI=1S/C17H22F2N6/c1-11-13(19)14(23-15(22-11)17(2,3)4)24-5-7-25(8-6-24)16-20-9-12(18)10-21-16/h9-10H,5-8H2,1-4H3
InChIKeyLGJSPOHCAXTPHB-UHFFFAOYSA-N
XLogP2.48
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine?
The IUPAC name of 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine (CID 155798355) is 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine is Cc1nc(C(C)(C)C)nc(N2CCN(c3ncc(F)cn3)CC2)c1F.
What is the InChIKey of 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine?
The InChIKey is LGJSPOHCAXTPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6/c1-11-13(19)14(23-15(22-11)17(2,3)4)24-5-7-25(8-6-24)16-20-9-12(18)10-21-16/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine?
2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine has a molecular weight of 348.40 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 155798355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).