methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate

C15H16N6O3 — CID 143527919

IUPACmethyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate
SMILES[H]/N=C(/C=C\c1ncc(NC(C)=O)[nH]1)c1cnc(N)c(C(=O)OC)c1
InChIInChI=1S/C15H16N6O3/c1-8(22)20-13-7-18-12(21-13)4-3-11(16)9-5-10(15(23)24-2)14(17)19-6-9/h3-7,16H,1-2H3,(H2,17,19)(H,18,21)(H,20,22)/b4-3-,16-11-
InChIKeyXEVTYSOKHNGLED-USZPAHRQSA-N
MW328.33 g/mol
LogP1.21
Rot. Bonds5

About methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate

methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate (PubChem CID 143527919) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate
PubChem CID143527919
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC Namemethyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate
SMILES[H]/N=C(/C=C\c1ncc(NC(C)=O)[nH]1)c1cnc(N)c(C(=O)OC)c1
InChIInChI=1S/C15H16N6O3/c1-8(22)20-13-7-18-12(21-13)4-3-11(16)9-5-10(15(23)24-2)14(17)19-6-9/h3-7,16H,1-2H3,(H2,17,19)(H,18,21)(H,20,22)/b4-3-,16-11-
InChIKeyXEVTYSOKHNGLED-USZPAHRQSA-N
XLogP1.21
TPSA146.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate with MolForge

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Related Compounds

N-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]cyclopropanecarboxamide
CID 143942705
methyl 2-amino-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxylate
CID 175275086
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494
2-amino-5-methoxycarbonylpyridine-3-carboxylic acid
CID 130066862
methyl 6-acetamido-5-aminopyridine-3-carboxylate
CID 71100128
4-(6-amino-5-methoxycarbonyl-3-pyridinyl)but-3-enoic acid
CID 170484144
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170796737
ethane;methyl 2-(2-amino-5-bromo-3-pyridinyl)-2-iminoacetate
CID 143359554
methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170501488
6-amino-5-ethoxycarbonylpyridine-3-carboxylic acid
CID 170903103
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate?
The IUPAC name of methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate (CID 143527919) is methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate?
The canonical SMILES for methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate is [H]/N=C(/C=C\c1ncc(NC(C)=O)[nH]1)c1cnc(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate?
The InChIKey is XEVTYSOKHNGLED-USZPAHRQSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-8(22)20-13-7-18-12(21-13)4-3-11(16)9-5-10(15(23)24-2)14(17)19-6-9/h3-7,16H,1-2H3,(H2,17,19)(H,18,21)(H,20,22)/b4-3-,16-11-.
What are the key properties of methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate?
methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-3-(5-acetamido-1H-imidazol-2-yl)prop-2-enimidoyl]-2-aminopyridine-3-carboxylate is sourced from PubChem (CID 143527919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).