1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid

C23H23N5O4S — CID 87747787

IUPAC1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
InChIInChI=1S/C23H23N5O4S/c1-3-20(33(30,31)32)15-7-9-18(10-8-15)23(21(29)28(2)22(24)27-23)19-6-4-5-16(11-19)17-12-25-14-26-13-17/h4-14,20H,3H2,1-2H3,(H2,24,27)(H,30,31,32)
InChIKeyOWIVYQOTBRQJFU-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.51
Rot. Bonds6

About 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid

1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87747787) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid
PubChem CID87747787
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
InChIInChI=1S/C23H23N5O4S/c1-3-20(33(30,31)32)15-7-9-18(10-8-15)23(21(29)28(2)22(24)27-23)19-6-4-5-16(11-19)17-12-25-14-26-13-17/h4-14,20H,3H2,1-2H3,(H2,24,27)(H,30,31,32)
InChIKeyOWIVYQOTBRQJFU-UHFFFAOYSA-N
XLogP2.51
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87747787) is 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid is CCC(c1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O.
What is the InChIKey of 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is OWIVYQOTBRQJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-3-20(33(30,31)32)15-7-9-18(10-8-15)23(21(29)28(2)22(24)27-23)19-6-4-5-16(11-19)17-12-25-14-26-13-17/h4-14,20H,3H2,1-2H3,(H2,24,27)(H,30,31,32).
What are the key properties of 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid?
1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 465.54 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87747787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).