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

C25H29ClN6O2 — CID 11123677

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(CC)CC)c2=O)cc1
InChIInChI=1S/C25H29ClN6O2/c1-3-19(4-2)30-24-25(34)32(21(22(26)31-24)17-8-6-5-7-9-17)15-20(33)29-14-16-10-12-18(13-11-16)23(27)28/h5-13,19H,3-4,14-15H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyMMGHHQMLYUHLGS-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.76
Rot. Bonds10

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide (PubChem CID 11123677) 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-3-ylamino)-6-phenylpyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide
PubChem CID11123677
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(CC)CC)c2=O)cc1
InChIInChI=1S/C25H29ClN6O2/c1-3-19(4-2)30-24-25(34)32(21(22(26)31-24)17-8-6-5-7-9-17)15-20(33)29-14-16-10-12-18(13-11-16)23(27)28/h5-13,19H,3-4,14-15H2,1-2H3,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyMMGHHQMLYUHLGS-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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Related Compounds

(11S)-11-Benzyl-6-chloro-1,2,10,11,12,13,14,15,16,17,18,19-dodecahydro-5,9-methano-2,5,8,10,13,17-benzohexaazacyclohenicosine-3,24-dione
CID 4369278
N-[(4-carbamimidoylphenyl)methyl]-2-{2-oxo-6-phenyl-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 9934869
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-6-(3-acetamidophenyl)-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl]acetamide
CID 11006311
2-[6-(3-aminophenyl)-5-chloro-2-oxo-3-(propan-2-ylamino)-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11016112
2-{3-[(4-aminobutyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11049137
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(3-hydroxypropyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 11070689
2-{3-[(3-aminopropyl)amino]-5-chloro-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11081135
(6s)-N-(4-Carbamimidoylbenzyl)-1-Chloro-3-(Cyclobutylamino)-8,8-Diethyl-4-Oxo-4,6,7,8-Tetrahydropyrrolo[1,2-A]pyrazine-6-Carboxamide
CID 11754502
(20S)-20-benzyl-25-chloro-1,4,13,18,21,23-hexazatricyclo[20.3.1.06,11]hexacosa-6,8,10,22,24-pentaene-3,26-dione
CID 135528485
2-[6-(3-aminophenyl)-5-chloro-3-(cyclobutylamino)-2-oxo-1,2-dihydropyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10073864
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-3-[(2-methoxyethyl)amino]-2-oxo-6-phenyl-1,2-dihydropyrazin-1-yl}acetamide
CID 10863632
N-[(4-carbamimidoylphenyl)methyl]-2-{5-chloro-6-[3-(methylamino)phenyl]-2-oxo-3-[(2-phenylethyl)amino]-1,2-dihydropyrazin-1-yl}acetamide
CID 10864521

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide (CID 11123677) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC(CC)CC)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-ylamino)-6-phenylpyrazin-1-yl]acetamide?
The InChIKey is MMGHHQMLYUHLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-3-19(4-2)30-24-25(34)32(21(22(26)31-24)17-8-6-5-7-9-17)15-20(33)29-14-16-10-12-18(13-11-16)23(27)28/h5-13,19H,3-4,14-15H2,1-2H3,(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-3-ylamino)-6-phenylpyrazin-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-3-(pentan-3-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-3-ylamino)-6-phenylpyrazin-1-yl]acetamide is sourced from PubChem (CID 11123677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).