butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate

C17H21N3O3 — CID 136779119

IUPACbutyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
SMILESCCCCOC(=O)c1cccc(Nc2nc(CC)cc(=O)[nH]2)c1
InChIInChI=1S/C17H21N3O3/c1-3-5-9-23-16(22)12-7-6-8-14(10-12)19-17-18-13(4-2)11-15(21)20-17/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyYGRRTDWQBZJIHV-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.03
Rot. Bonds7

About butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate

butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate (PubChem CID 136779119) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
PubChem CID136779119
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namebutyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
SMILESCCCCOC(=O)c1cccc(Nc2nc(CC)cc(=O)[nH]2)c1
InChIInChI=1S/C17H21N3O3/c1-3-5-9-23-16(22)12-7-6-8-14(10-12)19-17-18-13(4-2)11-15(21)20-17/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21)
InChIKeyYGRRTDWQBZJIHV-UHFFFAOYSA-N
XLogP3.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate with MolForge

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Related Compounds

butyl 3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136779121
butyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136779106
propyl 4-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate
CID 136778726
4-ethyl-2-(3-hydroxyanilino)-1H-pyrimidin-6-one
CID 135763936
propyl 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)amino]benzoate
CID 135749149
propyl 4-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]amino]benzoate
CID 136778729
butyl 3-[[5-oxo-6-(thiophen-2-ylmethyl)-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 136779131
butyl 3-[[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 136684737
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
butyl 3-carbamoylbenzoate
CID 112725414
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
The IUPAC name of butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate (CID 136779119) is butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate.
What is the SMILES notation for butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
The canonical SMILES for butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate is CCCCOC(=O)c1cccc(Nc2nc(CC)cc(=O)[nH]2)c1.
What is the InChIKey of butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
The InChIKey is YGRRTDWQBZJIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-5-9-23-16(22)12-7-6-8-14(10-12)19-17-18-13(4-2)11-15(21)20-17/h6-8,10-11H,3-5,9H2,1-2H3,(H2,18,19,20,21).
What are the key properties of butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate?
butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate has a molecular weight of 315.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoate is sourced from PubChem (CID 136779119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).