ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate

C15H14F3N5O3 — CID 135402259

IUPACethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C15H14F3N5O3/c1-2-26-12(25)8-4-3-5-9(6-8)20-13(19)23-14-21-10(15(16,17)18)7-11(24)22-14/h3-7H,2H2,1H3,(H4,19,20,21,22,23,24)
InChIKeyRCMNOQGRUMVCPF-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.02
Rot. Bonds4

About ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate

ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate (PubChem CID 135402259) has the molecular formula C15H14F3N5O3 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate
PubChem CID135402259
Molecular FormulaC15H14F3N5O3
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC Nameethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C15H14F3N5O3/c1-2-26-12(25)8-4-3-5-9(6-8)20-13(19)23-14-21-10(15(16,17)18)7-11(24)22-14/h3-7H,2H2,1H3,(H4,19,20,21,22,23,24)
InChIKeyRCMNOQGRUMVCPF-UHFFFAOYSA-N
XLogP2.02
TPSA122.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 700589
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ethyl 3-(2-methylpropanoylamino)benzoate
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ethyl 3-[3-(1H-benzimidazol-2-yl)propanoylamino]benzoate
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ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
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4-(3-ethoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
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CID 110462157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate (CID 135402259) is ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate is CCOC(=O)c1cccc(NC(N)=Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
The InChIKey is RCMNOQGRUMVCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3/c1-2-26-12(25)8-4-3-5-9(6-8)20-13(19)23-14-21-10(15(16,17)18)7-11(24)22-14/h3-7H,2H2,1H3,(H4,19,20,21,22,23,24).
What are the key properties of ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate?
ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate has a molecular weight of 369.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[N'-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]carbamimidoyl]amino]benzoate is sourced from PubChem (CID 135402259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).