methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate

C18H16N4O5 — CID 143344899

IUPACmethyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate
SMILESC=C(O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)nc2c[nH]c(=O)n12
InChIInChI=1S/C18H16N4O5/c1-10(23)14-7-13(21-15-9-20-18(26)22(14)15)16(24)19-8-11-3-5-12(6-4-11)17(25)27-2/h3-7,9,23H,1,8H2,2H3,(H,19,24)(H,20,26)
InChIKeyOYKIZOYCJSLRFK-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.27
Rot. Bonds5

About methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate

methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate (PubChem CID 143344899) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate
PubChem CID143344899
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Namemethyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate
SMILESC=C(O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)nc2c[nH]c(=O)n12
InChIInChI=1S/C18H16N4O5/c1-10(23)14-7-13(21-15-9-20-18(26)22(14)15)16(24)19-8-11-3-5-12(6-4-11)17(25)27-2/h3-7,9,23H,1,8H2,2H3,(H,19,24)(H,20,26)
InChIKeyOYKIZOYCJSLRFK-UHFFFAOYSA-N
XLogP1.27
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate with MolForge

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Related Compounds

5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
4-[(1R)-1-[[2-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 91481664
methyl 4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]benzoate
CID 17443095
methyl 4-[(imidazo[1,2-a]pyridine-7-carbonylamino)methyl]benzoate
CID 175026463
methyl 4-[[(2-phenyl-1,3-thiazole-4-carbonyl)amino]methyl]benzoate
CID 55386593
methyl 4-[[[6-[[dideuterio-(4-fluorophenyl)methyl]carbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoate
CID 118410994
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate
CID 107518096
methyl 4-[[6-(benzylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109097311
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-oxo-2-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-7H-imidazo[1,5-a]pyrimidine-2,4-dicarboxamide
CID 91416473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate (CID 143344899) is methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate is C=C(O)c1cc(C(=O)NCc2ccc(C(=O)OC)cc2)nc2c[nH]c(=O)n12.
What is the InChIKey of methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate?
The InChIKey is OYKIZOYCJSLRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-10(23)14-7-13(21-15-9-20-18(26)22(14)15)16(24)19-8-11-3-5-12(6-4-11)17(25)27-2/h3-7,9,23H,1,8H2,2H3,(H,19,24)(H,20,26).
What are the key properties of methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate?
methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate has a molecular weight of 368.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(1-hydroxyethenyl)-6-oxo-7H-imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 143344899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).