1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone

C16H20BrN5O — CID 87021064

IUPAC1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNc2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H20BrN5O/c1-12(23)22-8-6-21(7-9-22)5-4-18-16-14-10-13(17)2-3-15(14)19-11-20-16/h2-3,10-11H,4-9H2,1H3,(H,18,19,20)
InChIKeyYCGRYJBJGJQYNJ-UHFFFAOYSA-N
MW378.27 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone (PubChem CID 87021064) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
PubChem CID87021064
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNc2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H20BrN5O/c1-12(23)22-8-6-21(7-9-22)5-4-18-16-14-10-13(17)2-3-15(14)19-11-20-16/h2-3,10-11H,4-9H2,1H3,(H,18,19,20)
InChIKeyYCGRYJBJGJQYNJ-UHFFFAOYSA-N
XLogP1.97
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 728957
1-[4-[2-[(7-chloroquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87014727
2-[4-[3-[(6-bromoquinazolin-4-yl)amino]propyl]piperazin-1-yl]ethanol
CID 21002522
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 163215892
6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
CID 133324802
6-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]quinazolin-4-amine
CID 133459268
4-N-[2-(4-methylpiperidin-1-yl)ethyl]quinazoline-4,6-diamine
CID 64588487
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 64588867
6-chloro-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 70854811
6-bromo-N-(2-methyl-2-methylsulfanylpropyl)quinazolin-4-amine
CID 133327454
1-[4-[2-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 60503068

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone (CID 87021064) is 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCNc2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is YCGRYJBJGJQYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-12(23)22-8-6-21(7-9-22)5-4-18-16-14-10-13(17)2-3-15(14)19-11-20-16/h2-3,10-11H,4-9H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 378.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 87021064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).