3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide

C20H18IN5O2 — CID 91365344

IUPAC3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide
SMILESNC(=O)c1nc(Cc2cccc(CNC(=O)c3ccc(I)cc3)c2)cnc1N
InChIInChI=1S/C20H18IN5O2/c21-15-6-4-14(5-7-15)20(28)25-10-13-3-1-2-12(8-13)9-16-11-24-18(22)17(26-16)19(23)27/h1-8,11H,9-10H2,(H2,22,24)(H2,23,27)(H,25,28)
InChIKeyNQVUWBXNKLMGSA-UHFFFAOYSA-N
MW487.30 g/mol
LogP2.28
Rot. Bonds6

About 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide

3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide (PubChem CID 91365344) has the molecular formula C20H18IN5O2 and a molecular weight of 487.30 g/mol. Its IUPAC name is 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide
PubChem CID91365344
Molecular FormulaC20H18IN5O2
Molecular Weight487.30 g/mol
Exact Mass487.05
IUPAC Name3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide
SMILESNC(=O)c1nc(Cc2cccc(CNC(=O)c3ccc(I)cc3)c2)cnc1N
InChIInChI=1S/C20H18IN5O2/c21-15-6-4-14(5-7-15)20(28)25-10-13-3-1-2-12(8-13)9-16-11-24-18(22)17(26-16)19(23)27/h1-8,11H,9-10H2,(H2,22,24)(H2,23,27)(H,25,28)
InChIKeyNQVUWBXNKLMGSA-UHFFFAOYSA-N
XLogP2.28
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-[[3-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 91435345
3-amino-6-[[3-[(3,5-dimethylphenyl)methylcarbamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 90934987
3-amino-6-[[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 91434682
3-amino-6-[[3-(hydroxymethyl)phenyl]methyl]pyrazine-2-carboxamide
CID 68823954
3-amino-6-[[3-[1-(4-fluorophenyl)ethylcarbamoyl]phenyl]methyl]pyrazine-2-carboxamide
CID 91237132
3-amino-N-methyl-6-[3-[[(4-propylbenzoyl)amino]methyl]phenyl]pyrazine-2-carboxamide
CID 68820915
3-amino-6-[(4-hydroxyphenyl)methyl]pyrazine-2-carboxamide
CID 90893973
3-amino-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazine-2-carboxamide
CID 32916582
3-(aminomethyl)-6-[3-(benzamidomethyl)phenyl]pyrazine-2-carboxamide
CID 91597918
4-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103796375
3-amino-6-[3-[(3,5-difluorophenyl)methylcarbamoyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68651456
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide (CID 91365344) is 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide is NC(=O)c1nc(Cc2cccc(CNC(=O)c3ccc(I)cc3)c2)cnc1N.
What is the InChIKey of 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide?
The InChIKey is NQVUWBXNKLMGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN5O2/c21-15-6-4-14(5-7-15)20(28)25-10-13-3-1-2-12(8-13)9-16-11-24-18(22)17(26-16)19(23)27/h1-8,11H,9-10H2,(H2,22,24)(H2,23,27)(H,25,28).
What are the key properties of 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide?
3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide has a molecular weight of 487.30 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[[3-[[(4-iodobenzoyl)amino]methyl]phenyl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 91365344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).