2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

C21H19N5O2S — CID 56672298

IUPAC2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIInChI=1S/C21H19N5O2S/c1-3-17(27)18-8-16(11-29-18)21(19(28)26(2)20(22)25-21)15-6-4-5-13(7-15)14-9-23-12-24-10-14/h4-12H,3H2,1-2H3,(H2,22,25)
InChIKeyQKCQMQCRKHZUPK-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.83
Rot. Bonds5

About 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one

2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (PubChem CID 56672298) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
PubChem CID56672298
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
SMILESCCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1
InChIInChI=1S/C21H19N5O2S/c1-3-17(27)18-8-16(11-29-18)21(19(28)26(2)20(22)25-21)15-6-4-5-13(7-15)14-9-23-12-24-10-14/h4-12H,3H2,1-2H3,(H2,22,25)
InChIKeyQKCQMQCRKHZUPK-UHFFFAOYSA-N
XLogP2.83
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The IUPAC name of 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one (CID 56672298) is 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one.
What is the SMILES notation for 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The canonical SMILES for 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is CCC(=O)c1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cs1.
What is the InChIKey of 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
The InChIKey is QKCQMQCRKHZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-3-17(27)18-8-16(11-29-18)21(19(28)26(2)20(22)25-21)15-6-4-5-13(7-15)14-9-23-12-24-10-14/h4-12H,3H2,1-2H3,(H2,22,25).
What are the key properties of 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one?
2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one has a molecular weight of 405.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-(5-propanoylthiophen-3-yl)-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one is sourced from PubChem (CID 56672298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).