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

C25H29ClN6O2 — CID 10983680

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)CCC)c2=O)cc1
InChIInChI=1S/C25H29ClN6O2/c1-3-7-16(2)30-24-25(34)32(21(22(26)31-24)18-8-5-4-6-9-18)15-20(33)29-14-17-10-12-19(13-11-17)23(27)28/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyYSXLFHVYYAYXAV-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.76
Rot. Bonds10

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide (PubChem CID 10983680) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide
PubChem CID10983680
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)CCC)c2=O)cc1
InChIInChI=1S/C25H29ClN6O2/c1-3-7-16(2)30-24-25(34)32(21(22(26)31-24)18-8-5-4-6-9-18)15-20(33)29-14-17-10-12-19(13-11-17)23(27)28/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyYSXLFHVYYAYXAV-UHFFFAOYSA-N
XLogP3.76
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.76
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-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide (CID 10983680) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(C)CCC)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is YSXLFHVYYAYXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-3-7-16(2)30-24-25(34)32(21(22(26)31-24)18-8-5-4-6-9-18)15-20(33)29-14-17-10-12-19(13-11-17)23(27)28/h4-6,8-13,16H,3,7,14-15H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide has a molecular weight of 481.00 g/mol, XLogP of 3.76, 10 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-2-oxo-3-(pentan-2-ylamino)-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 10983680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).