butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate

C17H18N4O4 — CID 108514572

IUPACbutyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ncccn1
InChIInChI=1S/C17H18N4O4/c1-2-3-11-25-16(24)12-7-4-5-8-13(12)20-14(22)15(23)21-17-18-9-6-10-19-17/h4-10H,2-3,11H2,1H3,(H,20,22)(H,18,19,21,23)
InChIKeyGYXQOTLJBZIDCD-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.01
Rot. Bonds6

About butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate

butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate (PubChem CID 108514572) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
PubChem CID108514572
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namebutyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ncccn1
InChIInChI=1S/C17H18N4O4/c1-2-3-11-25-16(24)12-7-4-5-8-13(12)20-14(22)15(23)21-17-18-9-6-10-19-17/h4-10H,2-3,11H2,1H3,(H,20,22)(H,18,19,21,23)
InChIKeyGYXQOTLJBZIDCD-UHFFFAOYSA-N
XLogP2.01
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108514593
butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514644
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate (CID 108514572) is butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ncccn1.
What is the InChIKey of butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate?
The InChIKey is GYXQOTLJBZIDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-3-11-25-16(24)12-7-4-5-8-13(12)20-14(22)15(23)21-17-18-9-6-10-19-17/h4-10H,2-3,11H2,1H3,(H,20,22)(H,18,19,21,23).
What are the key properties of butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate?
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate has a molecular weight of 342.36 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate is sourced from PubChem (CID 108514572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).