N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen

C28H32N6O — CID 142035764

About N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen

N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen (PubChem CID 142035764) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen
• PubChem CID: 142035764
• Molecular Formula: C28H32N6O
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.26
• IUPAC Name: N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen
• SMILES: COc1c(C)cccc1CNc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.[H][H].[H][H]
• InChI: InChI=1S/C28H28N6O.2H2/c1-19-8-7-11-22(27(19)35-3)17-30-23-12-13-25-24(16-23)31-18-34(25)26-14-15-29-28(33-26)32-20(2)21-9-5-4-6-10-21;;/h4-16,18,20,30H,17H2,1-3H3,(H,29,32,33);2*1H/t20-;;/m0../s1
• InChIKey: DQEMUSRSELSDPJ-FJSYBICCSA-N
• XLogP: 6.41
• TPSA: 76.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.61
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?

The IUPAC name of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen (CID 142035764) is N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen.

What is the SMILES notation for N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?

The canonical SMILES for N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen is COc1c(C)cccc1CNc1ccc2c(c1)ncn2-c1ccnc(N[C@@H](C)c2ccccc2)n1.[H][H].[H][H].

What is the InChIKey of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?

The InChIKey is DQEMUSRSELSDPJ-FJSYBICCSA-N. The full InChI is InChI=1S/C28H28N6O.2H2/c1-19-8-7-11-22(27(19)35-3)17-30-23-12-13-25-24(16-23)31-18-34(25)26-14-15-29-28(33-26)32-20(2)21-9-5-4-6-10-21;;/h4-16,18,20,30H,17H2,1-3H3,(H,29,32,33);2*1H/t20-;;/m0../s1.

What are the key properties of N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen?

N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen has a molecular weight of 468.61 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxy-3-methylphenyl)methyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-amine;molecular hydrogen is sourced from PubChem (CID 142035764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).