5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine

C12H20BrN5 — CID 114072213

IUPAC5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCC(C)N1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C12H20BrN5/c1-3-9(2)17-4-6-18(7-5-17)12-10(13)11(14)15-8-16-12/h8-9H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyKYGQJRXJWSVEMK-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.74
Rot. Bonds3

About 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine

5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 114072213) has the molecular formula C12H20BrN5 and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID114072213
Molecular FormulaC12H20BrN5
Molecular Weight314.23 g/mol
Exact Mass313.09
IUPAC Name5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCC(C)N1CCN(c2ncnc(N)c2Br)CC1
InChIInChI=1S/C12H20BrN5/c1-3-9(2)17-4-6-18(7-5-17)12-10(13)11(14)15-8-16-12/h8-9H,3-7H2,1-2H3,(H2,14,15,16)
InChIKeyKYGQJRXJWSVEMK-UHFFFAOYSA-N
XLogP1.74
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 114072213) is 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine is CCC(C)N1CCN(c2ncnc(N)c2Br)CC1.
What is the InChIKey of 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is KYGQJRXJWSVEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5/c1-3-9(2)17-4-6-18(7-5-17)12-10(13)11(14)15-8-16-12/h8-9H,3-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine?
5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 314.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(4-butan-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 114072213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).