4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid

C22H22N4O3 — CID 129083539

IUPAC4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid
SMILES[H]/N=C(\N)c1c(N)cc(-c2ccc(C(=O)O)cc2)nc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H22N4O3/c1-12(2)29-16-9-7-14(8-10-16)20-19(21(24)25)17(23)11-18(26-20)13-3-5-15(6-4-13)22(27)28/h3-12H,1-2H3,(H2,23,26)(H3,24,25)(H,27,28)
InChIKeyGWBHPTHNJDEAKX-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.77
Rot. Bonds6

About 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid

4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid (PubChem CID 129083539) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid
PubChem CID129083539
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid
SMILES[H]/N=C(\N)c1c(N)cc(-c2ccc(C(=O)O)cc2)nc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H22N4O3/c1-12(2)29-16-9-7-14(8-10-16)20-19(21(24)25)17(23)11-18(26-20)13-3-5-15(6-4-13)22(27)28/h3-12H,1-2H3,(H2,23,26)(H3,24,25)(H,27,28)
InChIKeyGWBHPTHNJDEAKX-UHFFFAOYSA-N
XLogP3.77
TPSA135.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

4-amino-2,6-bis(4-phenoxyphenyl)pyridine-3-carboximidamide
CID 129083628
2-[[4-[4-amino-5-carbamimidoyl-6-(4-phenoxyphenyl)-2-pyridinyl]benzoyl]amino]acetic acid
CID 129083547
4-(4-methyl-6-propan-2-yloxyquinolin-2-yl)benzamide
CID 171385894
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
1-(4-propan-2-yloxyphenyl)-4,6-bis[4-(trifluoromethyl)phenyl]pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 11541566
4-amino-2-tert-butyl-6-(4-phenoxyphenyl)pyrimidine-5-carboximidamide
CID 123851213
3-(4-propan-2-yloxyphenyl)pyrazine-2-carboxylic acid
CID 82483342
4-[6-(6-propan-2-yloxyindazol-1-yl)pyrazin-2-yl]benzoic acid
CID 177379117
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
4-ethyl-6-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 157488014
3,5-dimethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 75357349

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid (CID 129083539) is 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid is [H]/N=C(\N)c1c(N)cc(-c2ccc(C(=O)O)cc2)nc1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid?
The InChIKey is GWBHPTHNJDEAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-12(2)29-16-9-7-14(8-10-16)20-19(21(24)25)17(23)11-18(26-20)13-3-5-15(6-4-13)22(27)28/h3-12H,1-2H3,(H2,23,26)(H3,24,25)(H,27,28).
What are the key properties of 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid?
4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-carbamimidoyl-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 129083539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).