N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide

C23H28N8O2 — CID 20802993

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(N)c3)cnc(NC(C)C)c2=O)cc1
InChIInChI=1S/C23H28N8O2/c1-13(2)30-22-23(33)31(19(11-29-22)16-7-17(24)9-18(25)8-16)12-20(32)28-10-14-3-5-15(6-4-14)21(26)27/h3-9,11,13H,10,12,24-25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
InChIKeyQSQHURJFJLCPEH-UHFFFAOYSA-N
MW448.53 g/mol
LogP1.50
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide (PubChem CID 20802993) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
PubChem CID20802993
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(N)c3)cnc(NC(C)C)c2=O)cc1
InChIInChI=1S/C23H28N8O2/c1-13(2)30-22-23(33)31(19(11-29-22)16-7-17(24)9-18(25)8-16)12-20(32)28-10-14-3-5-15(6-4-14)21(26)27/h3-9,11,13H,10,12,24-25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)
InChIKeyQSQHURJFJLCPEH-UHFFFAOYSA-N
XLogP1.50
TPSA177.93 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 51.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide (CID 20802993) is N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(N)c3)cnc(NC(C)C)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
The InChIKey is QSQHURJFJLCPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-13(2)30-22-23(33)31(19(11-29-22)16-7-17(24)9-18(25)8-16)12-20(32)28-10-14-3-5-15(6-4-14)21(26)27/h3-9,11,13H,10,12,24-25H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide has a molecular weight of 448.53 g/mol, XLogP of 1.50, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[6-(3,5-diaminophenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 20802993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).