ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate

C21H25N3O4 — CID 175584223

IUPACethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate
SMILESCCOC(=O)C(C=CC(C)(C)C)NC(=O)c1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C21H25N3O4/c1-5-27-19(26)17(11-12-21(2,3)4)24-18(25)15-7-9-16(10-8-15)28-20-22-13-6-14-23-20/h6-14,17H,5H2,1-4H3,(H,24,25)
InChIKeyQQYZLXBNKRJJSG-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.53
Rot. Bonds7

About ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate

ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate (PubChem CID 175584223) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate
PubChem CID175584223
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate
SMILESCCOC(=O)C(C=CC(C)(C)C)NC(=O)c1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C21H25N3O4/c1-5-27-19(26)17(11-12-21(2,3)4)24-18(25)15-7-9-16(10-8-15)28-20-22-13-6-14-23-20/h6-14,17H,5H2,1-4H3,(H,24,25)
InChIKeyQQYZLXBNKRJJSG-UHFFFAOYSA-N
XLogP3.53
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-5,5-dimethyl-2-[[4-(1,2,4-triazol-4-yl)benzoyl]amino]hex-3-enoate
CID 168911924
ethyl 5,5-dimethyl-2-[(3-thiophen-2-ylbenzoyl)amino]hex-3-enoate
CID 175584374
ethyl 5,5-dimethyl-2-[[3-(1,2,4-triazol-1-yl)benzoyl]amino]hex-3-enoate
CID 175584262
(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid
CID 168912024
N-pyridin-2-yl-4-pyrimidin-2-yloxybenzamide
CID 56724080
3-bromo-4-ethoxy-5-methoxy-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55834113
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
ethyl 2-benzamido-2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetate
CID 139803936
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512
N-[(4-fluorophenyl)methyl]-4-pyrimidin-2-yloxybenzamide
CID 70703225
4-[(4-methoxyphenyl)sulfamoyl]-N-(4-pyrimidin-2-yloxyphenyl)benzamide
CID 55825890
ethyl 2-[(4-phenylbenzoyl)amino]-3-pyridin-2-ylpropanoate
CID 119035446

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate?
The IUPAC name of ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate (CID 175584223) is ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate?
The canonical SMILES for ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate is CCOC(=O)C(C=CC(C)(C)C)NC(=O)c1ccc(Oc2ncccn2)cc1.
What is the InChIKey of ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate?
The InChIKey is QQYZLXBNKRJJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-27-19(26)17(11-12-21(2,3)4)24-18(25)15-7-9-16(10-8-15)28-20-22-13-6-14-23-20/h6-14,17H,5H2,1-4H3,(H,24,25).
What are the key properties of ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate?
ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate has a molecular weight of 383.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-[(4-pyrimidin-2-yloxybenzoyl)amino]hex-3-enoate is sourced from PubChem (CID 175584223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).