5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine

C12H20BrN5 — CID 80825447

IUPAC5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine
SMILESCC(C)CN1CCN(c2nc(N)ncc2Br)CC1
InChIInChI=1S/C12H20BrN5/c1-9(2)8-17-3-5-18(6-4-17)11-10(13)7-15-12(14)16-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16)
InChIKeyQQNLYTABDCULMF-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.60
Rot. Bonds3

About 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine

5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine (PubChem CID 80825447) has the molecular formula C12H20BrN5 and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine
PubChem CID80825447
Molecular FormulaC12H20BrN5
Molecular Weight314.23 g/mol
Exact Mass313.09
IUPAC Name5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine
SMILESCC(C)CN1CCN(c2nc(N)ncc2Br)CC1
InChIInChI=1S/C12H20BrN5/c1-9(2)8-17-3-5-18(6-4-17)11-10(13)7-15-12(14)16-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16)
InChIKeyQQNLYTABDCULMF-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine (CID 80825447) is 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine is CC(C)CN1CCN(c2nc(N)ncc2Br)CC1.
What is the InChIKey of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is QQNLYTABDCULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5/c1-9(2)8-17-3-5-18(6-4-17)11-10(13)7-15-12(14)16-11/h7,9H,3-6,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine?
5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 314.23 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 80825447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).