(6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium

C12H13BrN3O2+ — CID 3957071

IUPAC(6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium
SMILESCCC([NH2+]c1ncnc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H12BrN3O2/c1-2-9(12(17)18)16-11-8-5-7(13)3-4-10(8)14-6-15-11/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/p+1
InChIKeyIKTCHSRDTGMGQE-UHFFFAOYSA-O
MW311.16 g/mol
LogP1.45
Rot. Bonds4

About (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium

(6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium (PubChem CID 3957071) has the molecular formula C12H13BrN3O2+ and a molecular weight of 311.16 g/mol. Its IUPAC name is (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium.

Molecular Properties

Compound Name(6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium
PubChem CID3957071
Molecular FormulaC12H13BrN3O2+
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name(6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium
SMILESCCC([NH2+]c1ncnc2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C12H12BrN3O2/c1-2-9(12(17)18)16-11-8-5-7(13)3-4-10(8)14-6-15-11/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/p+1
InChIKeyIKTCHSRDTGMGQE-UHFFFAOYSA-O
XLogP1.45
TPSA79.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
CID 725459
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
2-(6-bromoquinazolin-4-yl)oxy-N-[(2S)-butan-2-yl]acetamide
CID 7993762
2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
CID 155622567
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
CID 655841
3-(6-bromoquinazolin-4-yl)sulfanylpropane-1,2-diol
CID 21002563
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 163215892
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-N-[2-(diethylamino)ethyl]propanamide
CID 163215900
methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate
CID 96514664
1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 702723
4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine
CID 173487833

Frequently Asked Questions

What is the IUPAC name of (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium?
The IUPAC name of (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium (CID 3957071) is (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium.
What is the SMILES notation for (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium?
The canonical SMILES for (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium is CCC([NH2+]c1ncnc2ccc(Br)cc12)C(=O)O.
What is the InChIKey of (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium?
The InChIKey is IKTCHSRDTGMGQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12BrN3O2/c1-2-9(12(17)18)16-11-8-5-7(13)3-4-10(8)14-6-15-11/h3-6,9H,2H2,1H3,(H,17,18)(H,14,15,16)/p+1.
What are the key properties of (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium?
(6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium has a molecular weight of 311.16 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromoquinazolin-4-yl)-(1-carboxypropyl)azanium is sourced from PubChem (CID 3957071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).