N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide

C12H11N5O — CID 164823089

IUPACN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C12H11N5O/c1-13-8-12(18)16-7-10-2-3-11(15-6-10)17-5-4-14-9-17/h2-6,9H,7-8H2,(H,16,18)
InChIKeyIXBLOXKXUFWFSS-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.80
Rot. Bonds4

About N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide (PubChem CID 164823089) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide.

Molecular Properties

Compound NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide
PubChem CID164823089
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc(-n2ccnc2)nc1
InChIInChI=1S/C12H11N5O/c1-13-8-12(18)16-7-10-2-3-11(15-6-10)17-5-4-14-9-17/h2-6,9H,7-8H2,(H,16,18)
InChIKeyIXBLOXKXUFWFSS-UHFFFAOYSA-N
XLogP0.80
TPSA64.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]acetamide
CID 134040291
1-[(4-fluorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 38205199
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-phenylethyl)urea
CID 36507075
1-(1-adamantylmethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 36968166
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(3-phenylpropyl)urea
CID 36509052
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 136576880
1-(1-hydroxybutan-2-yl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 110894423
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2,2-dimethylthiomorpholine-4-carboxamide
CID 71859690
1-heptan-2-yl-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 43062127
(2S)-2-[ethyl(methyl)amino]-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-phenylacetamide
CID 95278008
4-chloro-N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-nitrobenzamide
CID 38772476

Frequently Asked Questions

What is the IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide?
The IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide (CID 164823089) is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide.
What is the SMILES notation for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide?
The canonical SMILES for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCc1ccc(-n2ccnc2)nc1.
What is the InChIKey of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide?
The InChIKey is IXBLOXKXUFWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-13-8-12(18)16-7-10-2-3-11(15-6-10)17-5-4-14-9-17/h2-6,9H,7-8H2,(H,16,18).
What are the key properties of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide?
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide has a molecular weight of 241.25 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-isocyanoacetamide is sourced from PubChem (CID 164823089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).