2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride

C13H15BrClN3O2S — CID 655841

IUPAC2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
SMILESCSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O.[Cl-].[H+]
InChIInChI=1S/C13H14BrN3O2S.ClH/c1-20-5-4-11(13(18)19)17-12-9-6-8(14)2-3-10(9)15-7-16-12;/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)(H,15,16,17);1H
InChIKeyARVBNOYTORBXAN-UHFFFAOYSA-N
MW392.71 g/mol
LogP0.13
Rot. Bonds6

About 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride

2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride (PubChem CID 655841) has the molecular formula C13H15BrClN3O2S and a molecular weight of 392.71 g/mol. Its IUPAC name is 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride.

Molecular Properties

Compound Name2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
PubChem CID655841
Molecular FormulaC13H15BrClN3O2S
Molecular Weight392.71 g/mol
Exact Mass390.98
IUPAC Name2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
SMILESCSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O.[Cl-].[H+]
InChIInChI=1S/C13H14BrN3O2S.ClH/c1-20-5-4-11(13(18)19)17-12-9-6-8(14)2-3-10(9)15-7-16-12;/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)(H,15,16,17);1H
InChIKeyARVBNOYTORBXAN-UHFFFAOYSA-N
XLogP0.13
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
4-[[(1R)-1-carboxylato-3-methylsulfanylpropyl]amino]quinazoline-7-carboxylate
CID 2061744
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
(2R)-2-[(3-chloropyrazin-2-yl)amino]-4-methylsulfanylbutanoic acid
CID 129497577
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
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
2-[(5-bromopyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62960210
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride?
The IUPAC name of 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride (CID 655841) is 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride.
What is the SMILES notation for 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride?
The canonical SMILES for 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride is CSCCC(Nc1ncnc2ccc(Br)cc12)C(=O)O.[Cl-].[H+].
What is the InChIKey of 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride?
The InChIKey is ARVBNOYTORBXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S.ClH/c1-20-5-4-11(13(18)19)17-12-9-6-8(14)2-3-10(9)15-7-16-12;/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)(H,15,16,17);1H.
What are the key properties of 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride?
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride has a molecular weight of 392.71 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride is sourced from PubChem (CID 655841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).