(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one

C37H33N7O2S — CID 145459721

About (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one

(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one (PubChem CID 145459721) has the molecular formula C37H33N7O2S and a molecular weight of 639.79 g/mol. Its IUPAC name is (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one
• PubChem CID: 145459721
• Molecular Formula: C37H33N7O2S
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.24
• IUPAC Name: (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one
• SMILES: [H]/N=C1\N(C)C(=O)C[C@@](C)(c2cc(-c3cccnc3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
• InChI: InChI=1S/C37H33N7O2S/c1-36(31-20-27(24-47-31)26-12-10-18-40-22-26)21-32(45)42(2)35(39)44(36)30-17-9-11-25(19-30)23-43-33(46)37(41-34(43)38,28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-20,22,24,39H,21,23H2,1-2H3,(H2,38,41)/b39-35+/t36-/m0/s1
• InChIKey: WLOQGJMMHWXRSK-WAHPSZSQSA-N
• XLogP: 5.93
• TPSA: 118.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one?

The IUPAC name of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one (CID 145459721) is (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one.

What is the SMILES notation for (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one?

The canonical SMILES for (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one is [H]/N=C1\N(C)C(=O)C[C@@](C)(c2cc(-c3cccnc3)cs2)N1c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.

What is the InChIKey of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one?

The InChIKey is WLOQGJMMHWXRSK-WAHPSZSQSA-N. The full InChI is InChI=1S/C37H33N7O2S/c1-36(31-20-27(24-47-31)26-12-10-18-40-22-26)21-32(45)42(2)35(39)44(36)30-17-9-11-25(19-30)23-43-33(46)37(41-34(43)38,28-13-5-3-6-14-28)29-15-7-4-8-16-29/h3-20,22,24,39H,21,23H2,1-2H3,(H2,38,41)/b39-35+/t36-/m0/s1.

What are the key properties of (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one?

(6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one has a molecular weight of 639.79 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-imino-3,6-dimethyl-6-(4-pyridin-3-ylthiophen-2-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 145459721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).