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

C18H18N6O2 — CID 19376380

IUPAC3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-n3cnc(CCC(=O)O)c3)nc2C)cc1
InChIInChI=1S/C18H18N6O2/c1-11-15(12-2-4-13(5-3-12)17(19)20)8-21-18(23-11)24-9-14(22-10-24)6-7-16(25)26/h2-5,8-10H,6-7H2,1H3,(H3,19,20)(H,25,26)
InChIKeyAVYRIIRVTMLEFT-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.94
Rot. Bonds6

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

3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid (PubChem CID 19376380) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
PubChem CID19376380
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2cnc(-n3cnc(CCC(=O)O)c3)nc2C)cc1
InChIInChI=1S/C18H18N6O2/c1-11-15(12-2-4-13(5-3-12)17(19)20)8-21-18(23-11)24-9-14(22-10-24)6-7-16(25)26/h2-5,8-10H,6-7H2,1H3,(H3,19,20)(H,25,26)
InChIKeyAVYRIIRVTMLEFT-UHFFFAOYSA-N
XLogP1.94
TPSA130.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
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

2-amino-3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376417
3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
CID 19376556
methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
CID 19376573
3-[2-[4-(4-carbamimidoylphenyl)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 19376363
3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]imidazol-4-yl]-2-hydroxypropanoic acid
CID 19376443
3-[5-[4-(4-carbamimidoylphenyl)phenyl]-1H-imidazol-2-yl]propanoic acid
CID 19376756
methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
3-[4-[4-(4-carbamimidoylphenyl)phenyl]-5-methyl-1,3-thiazol-2-yl]propanoic acid
CID 19376448
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
3-[1-(4-methoxyphenyl)imidazol-4-yl]propanoic acid
CID 82479273
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid (CID 19376380) is 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid is [H]/N=C(\N)c1ccc(-c2cnc(-n3cnc(CCC(=O)O)c3)nc2C)cc1.
What is the InChIKey of 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
The InChIKey is AVYRIIRVTMLEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-11-15(12-2-4-13(5-3-12)17(19)20)8-21-18(23-11)24-9-14(22-10-24)6-7-16(25)26/h2-5,8-10H,6-7H2,1H3,(H3,19,20)(H,25,26).
What are the key properties of 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid?
3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid has a molecular weight of 350.38 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 19376380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).