2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid

C18H19N7O2 — CID 19376417

IUPAC2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-n3cnc(CC(N)C(=O)O)c3)nc2C)cc1
InChIInChI=1S/C18H19N7O2/c1-10-14(11-2-4-12(5-3-11)16(20)21)7-22-18(24-10)25-8-13(23-9-25)6-15(19)17(26)27/h2-5,7-9,15H,6,19H2,1H3,(H3,20,21)(H,26,27)
InChIKeyADVBWEWBCGYDBR-UHFFFAOYSA-N
MW365.40 g/mol
LogP0.88
Rot. Bonds6

About 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid

2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid (PubChem CID 19376417) has the molecular formula C18H19N7O2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
PubChem CID19376417
Molecular FormulaC18H19N7O2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-n3cnc(CC(N)C(=O)O)c3)nc2C)cc1
InChIInChI=1S/C18H19N7O2/c1-10-14(11-2-4-12(5-3-11)16(20)21)7-22-18(24-10)25-8-13(23-9-25)6-15(19)17(26)27/h2-5,7-9,15H,6,19H2,1H3,(H3,20,21)(H,26,27)
InChIKeyADVBWEWBCGYDBR-UHFFFAOYSA-N
XLogP0.88
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid (CID 19376417) is 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2cnc(-n3cnc(CC(N)C(=O)O)c3)nc2C)cc1.
What is the InChIKey of 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
The InChIKey is ADVBWEWBCGYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2/c1-10-14(11-2-4-12(5-3-11)16(20)21)7-22-18(24-10)25-8-13(23-9-25)6-15(19)17(26)27/h2-5,7-9,15H,6,19H2,1H3,(H3,20,21)(H,26,27).
What are the key properties of 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid has a molecular weight of 365.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 19376417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).