N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide

C13H13N5O — CID 103511822

IUPACN-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(C#CCN)n1
InChIInChI=1S/C13H13N5O/c1-18-9-15-8-11(18)13(19)17-12-6-2-4-10(16-12)5-3-7-14/h2,4,6,8-9H,7,14H2,1H3,(H,16,17,19)
InChIKeyWXVJBDJLDKNFFD-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.38
Rot. Bonds2

About N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide

N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide (PubChem CID 103511822) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide
PubChem CID103511822
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC NameN-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(C#CCN)n1
InChIInChI=1S/C13H13N5O/c1-18-9-15-8-11(18)13(19)17-12-6-2-4-10(16-12)5-3-7-14/h2,4,6,8-9H,7,14H2,1H3,(H,16,17,19)
InChIKeyWXVJBDJLDKNFFD-UHFFFAOYSA-N
XLogP0.38
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide (CID 103511822) is N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1cccc(C#CCN)n1.
What is the InChIKey of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide?
The InChIKey is WXVJBDJLDKNFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-18-9-15-8-11(18)13(19)17-12-6-2-4-10(16-12)5-3-7-14/h2,4,6,8-9H,7,14H2,1H3,(H,16,17,19).
What are the key properties of N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide?
N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).