ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate

C18H16N4O3 — CID 69235737

IUPACethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nccc(-c3cc[n+]([O-])cc3)n2)c1
InChIInChI=1S/C18H16N4O3/c1-2-25-17(23)14-4-3-5-15(12-14)20-18-19-9-6-16(21-18)13-7-10-22(24)11-8-13/h3-12H,2H2,1H3,(H,19,20,21)
InChIKeyIACMEUGYJSKUKR-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.70
Rot. Bonds5

About ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate

ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate (PubChem CID 69235737) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate
PubChem CID69235737
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Nameethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nccc(-c3cc[n+]([O-])cc3)n2)c1
InChIInChI=1S/C18H16N4O3/c1-2-25-17(23)14-4-3-5-15(12-14)20-18-19-9-6-16(21-18)13-7-10-22(24)11-8-13/h3-12H,2H2,1H3,(H,19,20,21)
InChIKeyIACMEUGYJSKUKR-UHFFFAOYSA-N
XLogP2.70
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
CID 90353046
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
CID 19711154
ethyl 3-[2-(3-methoxyanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218244
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
ethyl 4-methyl-2-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142196608
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
methyl 3-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]benzoate
CID 59176943
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate (CID 69235737) is ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nccc(-c3cc[n+]([O-])cc3)n2)c1.
What is the InChIKey of ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is IACMEUGYJSKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-2-25-17(23)14-4-3-5-15(12-14)20-18-19-9-6-16(21-18)13-7-10-22(24)11-8-13/h3-12H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate?
ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 336.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1-oxidopyridin-1-ium-4-yl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 69235737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).