3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride

C17H22BrClN4O2 — CID 119435473

IUPAC3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)Cn1cnc2ccc(Br)cc2c1=O.Cl
InChIInChI=1S/C17H21BrN4O2.ClH/c1-11(19)15-4-2-3-7-22(15)16(23)9-21-10-20-14-6-5-12(18)8-13(14)17(21)24;/h5-6,8,10-11,15H,2-4,7,9,19H2,1H3;1H
InChIKeyMGRXGSBVJBFIFT-UHFFFAOYSA-N
MW429.75 g/mol
LogP2.31
Rot. Bonds3

About 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride

3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride (PubChem CID 119435473) has the molecular formula C17H22BrClN4O2 and a molecular weight of 429.75 g/mol. Its IUPAC name is 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride
PubChem CID119435473
Molecular FormulaC17H22BrClN4O2
Molecular Weight429.75 g/mol
Exact Mass428.06
IUPAC Name3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)Cn1cnc2ccc(Br)cc2c1=O.Cl
InChIInChI=1S/C17H21BrN4O2.ClH/c1-11(19)15-4-2-3-7-22(15)16(23)9-21-10-20-14-6-5-12(18)8-13(14)17(21)24;/h5-6,8,10-11,15H,2-4,7,9,19H2,1H3;1H
InChIKeyMGRXGSBVJBFIFT-UHFFFAOYSA-N
XLogP2.31
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.75
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735
3-[3-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 124692808
6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
6-bromo-3-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119561032
methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 7886638
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55718407
6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
CID 56519020
6-chloro-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587473
N-(3-aminobutyl)-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide;hydrochloride
CID 119496250
6-bromo-3-(2-oxo-2-piperazin-1-ylethyl)quinazolin-4-one
CID 62050317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride?
The IUPAC name of 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride (CID 119435473) is 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride.
What is the SMILES notation for 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride?
The canonical SMILES for 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride is CC(N)C1CCCCN1C(=O)Cn1cnc2ccc(Br)cc2c1=O.Cl.
What is the InChIKey of 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride?
The InChIKey is MGRXGSBVJBFIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2.ClH/c1-11(19)15-4-2-3-7-22(15)16(23)9-21-10-20-14-6-5-12(18)8-13(14)17(21)24;/h5-6,8,10-11,15H,2-4,7,9,19H2,1H3;1H.
What are the key properties of 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride?
3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride has a molecular weight of 429.75 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-6-bromoquinazolin-4-one;hydrochloride is sourced from PubChem (CID 119435473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).