2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C15H27FN6 — CID 122561097

IUPAC2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCN1CCN(C(C)(C)CNc2ncc(F)c(NC)n2)CC1
InChIInChI=1S/C15H27FN6/c1-5-21-6-8-22(9-7-21)15(2,3)11-19-14-18-10-12(16)13(17-4)20-14/h10H,5-9,11H2,1-4H3,(H2,17,18,19,20)
InChIKeyLUDQBXFDTIOIHJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.49
Rot. Bonds6

About 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 122561097) has the molecular formula C15H27FN6 and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID122561097
Molecular FormulaC15H27FN6
Molecular Weight310.42 g/mol
Exact Mass310.23
IUPAC Name2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCN1CCN(C(C)(C)CNc2ncc(F)c(NC)n2)CC1
InChIInChI=1S/C15H27FN6/c1-5-21-6-8-22(9-7-21)15(2,3)11-19-14-18-10-12(16)13(17-4)20-14/h10H,5-9,11H2,1-4H3,(H2,17,18,19,20)
InChIKeyLUDQBXFDTIOIHJ-UHFFFAOYSA-N
XLogP1.49
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 122561097) is 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CCN1CCN(C(C)(C)CNc2ncc(F)c(NC)n2)CC1.
What is the InChIKey of 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is LUDQBXFDTIOIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN6/c1-5-21-6-8-22(9-7-21)15(2,3)11-19-14-18-10-12(16)13(17-4)20-14/h10H,5-9,11H2,1-4H3,(H2,17,18,19,20).
What are the key properties of 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 310.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 122561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).