6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine

C16H22BrN4+ — CID 2061539

IUPAC6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCCCC[NH+]3CCCC3)c2c1
InChIInChI=1S/C16H21BrN4/c17-13-5-6-15-14(11-13)16(20-12-19-15)18-7-1-2-8-21-9-3-4-10-21/h5-6,11-12H,1-4,7-10H2,(H,18,19,20)/p+1
InChIKeyRALUAQDKIYYUIY-UHFFFAOYSA-O
MW350.28 g/mol
LogP2.26
Rot. Bonds6

About 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine

6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine (PubChem CID 2061539) has the molecular formula C16H22BrN4+ and a molecular weight of 350.28 g/mol. Its IUPAC name is 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine
PubChem CID2061539
Molecular FormulaC16H22BrN4+
Molecular Weight350.28 g/mol
Exact Mass349.10
IUPAC Name6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCCCC[NH+]3CCCC3)c2c1
InChIInChI=1S/C16H21BrN4/c17-13-5-6-15-14(11-13)16(20-12-19-15)18-7-1-2-8-21-9-3-4-10-21/h5-6,11-12H,1-4,7-10H2,(H,18,19,20)/p+1
InChIKeyRALUAQDKIYYUIY-UHFFFAOYSA-O
XLogP2.26
TPSA42.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromoquinazolin-4-yl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 133277817
6-bromo-N-[4-(1,2,4-triazol-4-yl)butyl]quinazolin-4-amine
CID 133324802
6-bromo-N-(3-cyclopentyloxypropyl)quinazolin-4-amine
CID 86873464
2-[4-[3-[(6-bromoquinazolin-4-yl)amino]propyl]piperazin-1-yl]ethanol
CID 21002522
6-bromo-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 728957
6-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]quinazolin-4-amine
CID 133459268
6-bromo-N-[2-(cyclopropylmethoxy)ethyl]quinazolin-4-amine
CID 86900440
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine
CID 154763470
6-bromo-N-[2-(3-fluorophenyl)ethyl]quinazolin-4-amine
CID 25175672
6-bromo-N-[2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-amine
CID 67619024
1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87021064

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine?
The IUPAC name of 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine (CID 2061539) is 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine is Brc1ccc2ncnc(NCCCC[NH+]3CCCC3)c2c1.
What is the InChIKey of 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine?
The InChIKey is RALUAQDKIYYUIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21BrN4/c17-13-5-6-15-14(11-13)16(20-12-19-15)18-7-1-2-8-21-9-3-4-10-21/h5-6,11-12H,1-4,7-10H2,(H,18,19,20)/p+1.
What are the key properties of 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine?
6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine has a molecular weight of 350.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-pyrrolidin-1-ium-1-ylbutyl)quinazolin-4-amine is sourced from PubChem (CID 2061539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).