(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate

C18H26N4O2 — CID 2061825

IUPAC(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate
SMILESCCCC[C@H](Nc1nc(CC[NH+](C)C)nc2ccccc12)C(=O)[O-]
InChIInChI=1S/C18H26N4O2/c1-4-5-9-15(18(23)24)20-17-13-8-6-7-10-14(13)19-16(21-17)11-12-22(2)3/h6-8,10,15H,4-5,9,11-12H2,1-3H3,(H,23,24)(H,19,20,21)/t15-/m0/s1
InChIKeyHWLNPVYAHDHRHJ-HNNXBMFYSA-N
MW330.43 g/mol
LogP0.04
Rot. Bonds9

About (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate

(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate (PubChem CID 2061825) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate
PubChem CID2061825
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate
SMILESCCCC[C@H](Nc1nc(CC[NH+](C)C)nc2ccccc12)C(=O)[O-]
InChIInChI=1S/C18H26N4O2/c1-4-5-9-15(18(23)24)20-17-13-8-6-7-10-14(13)19-16(21-17)11-12-22(2)3/h6-8,10,15H,4-5,9,11-12H2,1-3H3,(H,23,24)(H,19,20,21)/t15-/m0/s1
InChIKeyHWLNPVYAHDHRHJ-HNNXBMFYSA-N
XLogP0.04
TPSA82.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate with MolForge

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Related Compounds

(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]propanoate
CID 6985470
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21004111
2-[4-[[(2S)-2-hydroxypropyl]amino]quinazolin-2-yl]ethyl-dimethylazanium
CID 6984824
2-[(2-chloroquinazolin-4-yl)amino]pentanoic acid
CID 22693080
2-[(4-methylphthalazin-1-yl)amino]hexanoic acid
CID 43517093
(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-3-hydroxypropanoic acid
CID 1424418
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21004110
2-(quinazolin-4-ylamino)pentanoic acid
CID 3356607
(2S)-3-hydroxy-2-[(2-phenylquinazolin-4-yl)amino]propanoate
CID 6926985
(2R)-2-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 2061832
2-[[4-(methylamino)quinazolin-2-yl]amino]pentanoic acid
CID 122060479
2-[[2-[(dimethylamino)methyl]quinazolin-4-yl]amino]pentanedioic acid
CID 21004008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate?
The IUPAC name of (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate (CID 2061825) is (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate.
What is the SMILES notation for (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate?
The canonical SMILES for (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate is CCCC[C@H](Nc1nc(CC[NH+](C)C)nc2ccccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate?
The InChIKey is HWLNPVYAHDHRHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-4-5-9-15(18(23)24)20-17-13-8-6-7-10-14(13)19-16(21-17)11-12-22(2)3/h6-8,10,15H,4-5,9,11-12H2,1-3H3,(H,23,24)(H,19,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate?
(2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate has a molecular weight of 330.43 g/mol, XLogP of 0.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(dimethylazaniumyl)ethyl]quinazolin-4-yl]amino]hexanoate is sourced from PubChem (CID 2061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).