3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid

C16H20N5O5P — CID 19419728

IUPAC3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCCP(=O)(O)O)c(=O)n(C)n2)cc1
InChIInChI=1S/C16H20N5O5P/c1-21-16(23)12(15(22)19-7-2-8-27(24,25)26)9-13(20-21)10-3-5-11(6-4-10)14(17)18/h3-6,9H,2,7-8H2,1H3,(H3,17,18)(H,19,22)(H2,24,25,26)
InChIKeyFVOVIAWIGOYRFL-UHFFFAOYSA-N
MW393.34 g/mol
LogP0.03
Rot. Bonds7

About 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid

3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid (PubChem CID 19419728) has the molecular formula C16H20N5O5P and a molecular weight of 393.34 g/mol. Its IUPAC name is 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid
PubChem CID19419728
Molecular FormulaC16H20N5O5P
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid
SMILES[H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCCP(=O)(O)O)c(=O)n(C)n2)cc1
InChIInChI=1S/C16H20N5O5P/c1-21-16(23)12(15(22)19-7-2-8-27(24,25)26)9-13(20-21)10-3-5-11(6-4-10)14(17)18/h3-6,9H,2,7-8H2,1H3,(H3,17,18)(H,19,22)(H2,24,25,26)
InChIKeyFVOVIAWIGOYRFL-UHFFFAOYSA-N
XLogP0.03
TPSA171.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propanoate
CID 19419543
2-[[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]acetyl]-methylamino]acetic acid
CID 19419720
methyl 2-[benzoyl-[2-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]ethyl]amino]acetate
CID 19419811
methyl 4-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]-methylamino]cyclohexane-1-carboxylate
CID 19419458
6-(4-methoxyphenyl)-2-methyl-3-oxopyridazine-4-carboximidamide
CID 82444310
2-methyl-3-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazine-4-carboximidamide
CID 82443990
methyl 4-[[2-benzyl-6-(4-carbamimidoylphenyl)-3-oxopyridazine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19419469
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
4-[9-[(4-carbamimidoylbenzoyl)amino]nonylcarbamoyl]benzoic acid
CID 11465154
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
2-methyl-4-(methylaminomethyl)-6-(4-methylphenyl)pyridazin-3-one
CID 82443800
6-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopyridazine-4-carboximidamide
CID 82444532

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid?
The IUPAC name of 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid (CID 19419728) is 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid.
What is the SMILES notation for 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid?
The canonical SMILES for 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid is [H]/N=C(\N)c1ccc(-c2cc(C(=O)NCCCP(=O)(O)O)c(=O)n(C)n2)cc1.
What is the InChIKey of 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid?
The InChIKey is FVOVIAWIGOYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N5O5P/c1-21-16(23)12(15(22)19-7-2-8-27(24,25)26)9-13(20-21)10-3-5-11(6-4-10)14(17)18/h3-6,9H,2,7-8H2,1H3,(H3,17,18)(H,19,22)(H2,24,25,26).
What are the key properties of 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid?
3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid has a molecular weight of 393.34 g/mol, XLogP of 0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-carbamimidoylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl]amino]propylphosphonic acid is sourced from PubChem (CID 19419728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).