4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide

C21H19FN6O3 — CID 59472366

IUPAC4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H19FN6O3/c1-28(2)21(31)13-8-6-12(7-9-13)16-11-24-18(23)17(25-16)20(30)27-26-19(29)14-4-3-5-15(22)10-14/h3-11H,1-2H3,(H2,23,24)(H,26,29)(H,27,30)
InChIKeyRZLNHPZFDCHXMR-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.64
Rot. Bonds4

About 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide

4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 59472366) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID59472366
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=O)c3cccc(F)c3)n2)cc1
InChIInChI=1S/C21H19FN6O3/c1-28(2)21(31)13-8-6-12(7-9-13)16-11-24-18(23)17(25-16)20(30)27-26-19(29)14-4-3-5-15(22)10-14/h3-11H,1-2H3,(H2,23,24)(H,26,29)(H,27,30)
InChIKeyRZLNHPZFDCHXMR-UHFFFAOYSA-N
XLogP1.64
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide (CID 59472366) is 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2cnc(N)c(C(=O)NNC(=O)c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is RZLNHPZFDCHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-28(2)21(31)13-8-6-12(7-9-13)16-11-24-18(23)17(25-16)20(30)27-26-19(29)14-4-3-5-15(22)10-14/h3-11H,1-2H3,(H2,23,24)(H,26,29)(H,27,30).
What are the key properties of 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide?
4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 422.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[[(3-fluorobenzoyl)amino]carbamoyl]pyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59472366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).