6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid

C17H29N5O5 — CID 19427575

IUPAC6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCOc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1
InChIInChI=1S/C17H29N5O5/c1-2-27-17-21-15(18-11-7-3-5-9-13(23)24)20-16(22-17)19-12-8-4-6-10-14(25)26/h2-12H2,1H3,(H,23,24)(H,25,26)(H2,18,19,20,21,22)
InChIKeyQQKBWXPCVOZQFV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.38
Rot. Bonds16

About 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid

6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid (PubChem CID 19427575) has the molecular formula C17H29N5O5 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
PubChem CID19427575
Molecular FormulaC17H29N5O5
Molecular Weight383.45 g/mol
Exact Mass383.22
IUPAC Name6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
SMILESCCOc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1
InChIInChI=1S/C17H29N5O5/c1-2-27-17-21-15(18-11-7-3-5-9-13(23)24)20-16(22-17)19-12-8-4-6-10-14(25)26/h2-12H2,1H3,(H,23,24)(H,25,26)(H2,18,19,20,21,22)
InChIKeyQQKBWXPCVOZQFV-UHFFFAOYSA-N
XLogP2.38
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-ethoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]hexan-1-ol
CID 107855312
3-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]propan-1-ol
CID 80773244
6-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]hexanoic acid
CID 105362032
N-[2-[[4-ethoxy-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide
CID 80788350
3-[(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 80903565
7-[(6-ethoxypyrimidin-4-yl)amino]heptanoic acid
CID 66318771
N-[2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]ethyl]acetamide
CID 80787373
7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
CID 112634346
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)amino]propan-1-ol
CID 80772035
6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 67705069
6-[(4-propan-2-yloxypyrimidin-2-yl)amino]hexanoic acid
CID 112635945
N-(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 80943903

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid (CID 19427575) is 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid is CCOc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid?
The InChIKey is QQKBWXPCVOZQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O5/c1-2-27-17-21-15(18-11-7-3-5-9-13(23)24)20-16(22-17)19-12-8-4-6-10-14(25)26/h2-12H2,1H3,(H,23,24)(H,25,26)(H2,18,19,20,21,22).
What are the key properties of 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid?
6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.38, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid is sourced from PubChem (CID 19427575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).