4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid

C24H32N4O6 — CID 155045578

IUPAC4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid
SMILESC=CCOc1ccc(Nc2cnc(OCCOCCOCC3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C24H32N4O6/c1-2-11-33-22-5-3-20(4-6-22)27-21-16-25-23(26-17-21)34-15-14-31-12-13-32-18-19-7-9-28(10-8-19)24(29)30/h2-6,16-17,19,27H,1,7-15,18H2,(H,29,30)
InChIKeyMFQYXBTVUITJOY-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.59
Rot. Bonds14

About 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid

4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid (PubChem CID 155045578) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid
PubChem CID155045578
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid
SMILESC=CCOc1ccc(Nc2cnc(OCCOCCOCC3CCN(C(=O)O)CC3)nc2)cc1
InChIInChI=1S/C24H32N4O6/c1-2-11-33-22-5-3-20(4-6-22)27-21-16-25-23(26-17-21)34-15-14-31-12-13-32-18-19-7-9-28(10-8-19)24(29)30/h2-6,16-17,19,27H,1,7-15,18H2,(H,29,30)
InChIKeyMFQYXBTVUITJOY-UHFFFAOYSA-N
XLogP3.59
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxybutoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 155045584
4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69050390
[4-(methylaminomethyl)piperidin-1-yl]-(4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 119546206
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylic acid
CID 67327582
3-(cyclopropylmethoxy)-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 28719822
4-[[4-[4-(dimethylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216978
4-[[5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69050918
4-(3-pyridin-4-yloxypropyl)piperidine-1-carboxylic acid
CID 154254683
4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216994
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 87480296
1-morpholin-4-yl-2-(4-prop-2-enoxyanilino)ethanone
CID 54821508

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid (CID 155045578) is 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid is C=CCOc1ccc(Nc2cnc(OCCOCCOCC3CCN(C(=O)O)CC3)nc2)cc1.
What is the InChIKey of 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid?
The InChIKey is MFQYXBTVUITJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6/c1-2-11-33-22-5-3-20(4-6-22)27-21-16-25-23(26-17-21)34-15-14-31-12-13-32-18-19-7-9-28(10-8-19)24(29)30/h2-6,16-17,19,27H,1,7-15,18H2,(H,29,30).
What are the key properties of 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid?
4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 3.59, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[5-(4-prop-2-enoxyanilino)pyrimidin-2-yl]oxyethoxy]ethoxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155045578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).