2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol

C14H18BrN4O+ — CID 4225385

IUPAC2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol
SMILESOCC[NH+]1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C14H17BrN4O/c15-11-1-2-13-12(9-11)14(17-10-16-13)19-5-3-18(4-6-19)7-8-20/h1-2,9-10,20H,3-8H2/p+1
InChIKeyDZCHFVJAMAYGHB-UHFFFAOYSA-O
MW338.23 g/mol
LogP0.09
Rot. Bonds3

About 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol

2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol (PubChem CID 4225385) has the molecular formula C14H18BrN4O+ and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol
PubChem CID4225385
Molecular FormulaC14H18BrN4O+
Molecular Weight338.23 g/mol
Exact Mass337.07
IUPAC Name2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol
SMILESOCC[NH+]1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C14H17BrN4O/c15-11-1-2-13-12(9-11)14(17-10-16-13)19-5-3-18(4-6-19)7-8-20/h1-2,9-10,20H,3-8H2/p+1
InChIKeyDZCHFVJAMAYGHB-UHFFFAOYSA-O
XLogP0.09
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
CID 86946151
6-bromo-4-[4-(2-fluorophenyl)piperazin-1-yl]quinazoline
CID 87020699
6-bromo-4-[4-(4-methoxyphenyl)piperazin-1-yl]quinazoline
CID 87020711
6-bromo-4-[4-(2,4-difluorophenyl)piperazin-1-yl]quinazoline
CID 170641448
4-(4-benzylsulfonylpiperazin-1-yl)-6-bromoquinazoline
CID 87020756
6-bromo-4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)quinazoline
CID 175652074
2-[1-(6-bromoquinazolin-4-yl)piperidin-3-yl]acetamide
CID 133356012
1-(6-bromoquinazolin-4-yl)-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 87021145
methyl 2-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-2-hydroxyacetate
CID 133398939
1-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]-3-phenylurea
CID 86946136
6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine
CID 2061539
2-[4-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-ium-1-yl]ethanol
CID 7518782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol (CID 4225385) is 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol is OCC[NH+]1CCN(c2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is DZCHFVJAMAYGHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17BrN4O/c15-11-1-2-13-12(9-11)14(17-10-16-13)19-5-3-18(4-6-19)7-8-20/h1-2,9-10,20H,3-8H2/p+1.
What are the key properties of 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol?
2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 338.23 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-bromoquinazolin-4-yl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 4225385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).