N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide

C26H31ClN6O2 — CID 11081543

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)CCCC)c2=O)cc1
InChIInChI=1S/C26H31ClN6O2/c1-3-4-8-17(2)31-25-26(35)33(22(23(27)32-25)19-9-6-5-7-10-19)16-21(34)30-15-18-11-13-20(14-12-18)24(28)29/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
InChIKeyYSBAHWSIHWBSCV-UHFFFAOYSA-N
MW495.03 g/mol
LogP4.15
Rot. Bonds11

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (PubChem CID 11081543) has the molecular formula C26H31ClN6O2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
PubChem CID11081543
Molecular FormulaC26H31ClN6O2
Molecular Weight495.03 g/mol
Exact Mass494.22
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)CCCC)c2=O)cc1
InChIInChI=1S/C26H31ClN6O2/c1-3-4-8-17(2)31-25-26(35)33(22(23(27)32-25)19-9-6-5-7-10-19)16-21(34)30-15-18-11-13-20(14-12-18)24(28)29/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32)
InChIKeyYSBAHWSIHWBSCV-UHFFFAOYSA-N
XLogP4.15
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide (CID 11081543) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)CCCC)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is YSBAHWSIHWBSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O2/c1-3-4-8-17(2)31-25-26(35)33(22(23(27)32-25)19-9-6-5-7-10-19)16-21(34)30-15-18-11-13-20(14-12-18)24(28)29/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H3,28,29)(H,30,34)(H,31,32).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 495.03 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(hexan-2-ylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 11081543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).