methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate

C18H18N6O2 — CID 19376573

IUPACmethyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(-n3cnc(CCC(=O)OC)c3)cc2)nc1
InChIInChI=1S/C18H18N6O2/c1-26-16(25)7-4-14-10-24(11-23-14)15-5-2-12(3-6-15)18-21-8-13(9-22-18)17(19)20/h2-3,5-6,8-11H,4,7H2,1H3,(H3,19,20)
InChIKeyOTYGAYUQUIKERX-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.72
Rot. Bonds6

About methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate

methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate (PubChem CID 19376573) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
PubChem CID19376573
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Namemethyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate
SMILES[H]/N=C(\N)c1cnc(-c2ccc(-n3cnc(CCC(=O)OC)c3)cc2)nc1
InChIInChI=1S/C18H18N6O2/c1-26-16(25)7-4-14-10-24(11-23-14)15-5-2-12(3-6-15)18-21-8-13(9-22-18)17(19)20/h2-3,5-6,8-11H,4,7H2,1H3,(H3,19,20)
InChIKeyOTYGAYUQUIKERX-UHFFFAOYSA-N
XLogP1.72
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoate
CID 19376593
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-methylimidazol-4-yl]propanoate
CID 67813917
3-[1-[5-(4-carbamimidoylphenyl)-4-methylpyrimidin-2-yl]imidazol-4-yl]propanoic acid
CID 19376380
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[5-(4-carbamimidoylphenyl)-2-sulfanylidene-1H-imidazol-3-yl]phenyl]propanoate
CID 22098876
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoate;hydrochloride
CID 22098732
methyl 3-[1-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]-2-(2-phenylethyl)imidazol-4-yl]propanoate
CID 67880079
methyl 2-[(3S,5S)-5-[[4-(5-carbamimidoylpyrimidin-2-yl)phenoxy]methyl]-1-methylsulfonylpyrrolidin-3-yl]acetate;hydrochloride
CID 22856466
3-[1-[4-(4-carbamimidoylphenyl)-2-methylsulfonylphenyl]imidazol-4-yl]propanoic acid
CID 19376556
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
3-[1-(4-methoxyphenyl)imidazol-4-yl]propanoic acid
CID 82479273

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate (CID 19376573) is methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate is [H]/N=C(\N)c1cnc(-c2ccc(-n3cnc(CCC(=O)OC)c3)cc2)nc1.
What is the InChIKey of methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate?
The InChIKey is OTYGAYUQUIKERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-26-16(25)7-4-14-10-24(11-23-14)15-5-2-12(3-6-15)18-21-8-13(9-22-18)17(19)20/h2-3,5-6,8-11H,4,7H2,1H3,(H3,19,20).
What are the key properties of methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate?
methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate has a molecular weight of 350.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(5-carbamimidoylpyrimidin-2-yl)phenyl]imidazol-4-yl]propanoate is sourced from PubChem (CID 19376573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).