3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide

C13H15N5O — CID 114570768

IUPAC3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide
SMILES[H]/N=C(\N)CCN(c1ccccc1)c1ncc[nH]c1=O
InChIInChI=1S/C13H15N5O/c14-11(15)6-9-18(10-4-2-1-3-5-10)12-13(19)17-8-7-16-12/h1-5,7-8H,6,9H2,(H3,14,15)(H,17,19)
InChIKeyQPJMIGOYPGBHST-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.23
Rot. Bonds5

About 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide

3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide (PubChem CID 114570768) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide.

Molecular Properties

Compound Name3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide
PubChem CID114570768
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide
SMILES[H]/N=C(\N)CCN(c1ccccc1)c1ncc[nH]c1=O
InChIInChI=1S/C13H15N5O/c14-11(15)6-9-18(10-4-2-1-3-5-10)12-13(19)17-8-7-16-12/h1-5,7-8H,6,9H2,(H3,14,15)(H,17,19)
InChIKeyQPJMIGOYPGBHST-UHFFFAOYSA-N
XLogP1.23
TPSA98.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide?
The IUPAC name of 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide (CID 114570768) is 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide.
What is the SMILES notation for 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide?
The canonical SMILES for 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide is [H]/N=C(\N)CCN(c1ccccc1)c1ncc[nH]c1=O.
What is the InChIKey of 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide?
The InChIKey is QPJMIGOYPGBHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c14-11(15)6-9-18(10-4-2-1-3-5-10)12-13(19)17-8-7-16-12/h1-5,7-8H,6,9H2,(H3,14,15)(H,17,19).
What are the key properties of 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide?
3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide has a molecular weight of 257.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(2-oxo-1H-pyrazin-3-yl)anilino)propanimidamide is sourced from PubChem (CID 114570768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).