8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride

C15H21BrClN5 — CID 170555481

IUPAC8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride
SMILESC[C@@H](CN1CCNCC1)Nc1ncnc2c(Br)cccc12.Cl
InChIInChI=1S/C15H20BrN5.ClH/c1-11(9-21-7-5-17-6-8-21)20-15-12-3-2-4-13(16)14(12)18-10-19-15;/h2-4,10-11,17H,5-9H2,1H3,(H,18,19,20);1H/t11-;/m0./s1
InChIKeyFXRKWZKWCWXLCA-MERQFXBCSA-N
MW386.73 g/mol
LogP2.52
Rot. Bonds4

About 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride

8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride (PubChem CID 170555481) has the molecular formula C15H21BrClN5 and a molecular weight of 386.73 g/mol. Its IUPAC name is 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride
PubChem CID170555481
Molecular FormulaC15H21BrClN5
Molecular Weight386.73 g/mol
Exact Mass385.07
IUPAC Name8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride
SMILESC[C@@H](CN1CCNCC1)Nc1ncnc2c(Br)cccc12.Cl
InChIInChI=1S/C15H20BrN5.ClH/c1-11(9-21-7-5-17-6-8-21)20-15-12-3-2-4-13(16)14(12)18-10-19-15;/h2-4,10-11,17H,5-9H2,1H3,(H,18,19,20);1H/t11-;/m0./s1
InChIKeyFXRKWZKWCWXLCA-MERQFXBCSA-N
XLogP2.52
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.73
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride (CID 170555481) is 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride is C[C@@H](CN1CCNCC1)Nc1ncnc2c(Br)cccc12.Cl.
What is the InChIKey of 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride?
The InChIKey is FXRKWZKWCWXLCA-MERQFXBCSA-N. The full InChI is InChI=1S/C15H20BrN5.ClH/c1-11(9-21-7-5-17-6-8-21)20-15-12-3-2-4-13(16)14(12)18-10-19-15;/h2-4,10-11,17H,5-9H2,1H3,(H,18,19,20);1H/t11-;/m0./s1.
What are the key properties of 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride?
8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride has a molecular weight of 386.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(2S)-1-piperazin-1-ylpropan-2-yl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 170555481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).