2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine

C27H24N4O — CID 70977107

About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine (PubChem CID 70977107) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine
• PubChem CID: 70977107
• Molecular Formula: C27H24N4O
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3cccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1
• InChI: InChI=1S/C27H24N4O/c1-17-16-32-26-10-9-22(13-24(17)26)25-14-27(31-19(3)30-25)29-18(2)20-6-4-7-21(12-20)23-8-5-11-28-15-23/h4-16,18H,1-3H3,(H,29,30,31)/t18-/m0/s1
• InChIKey: BWGOXOJPDKKZPZ-SFHVURJKSA-N
• XLogP: 6.74
• TPSA: 63.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?

The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine (CID 70977107) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine.

What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?

The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cccnc3)c2)cc(-c2ccc3occ(C)c3c2)n1.

What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?

The InChIKey is BWGOXOJPDKKZPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24N4O/c1-17-16-32-26-10-9-22(13-24(17)26)25-14-27(31-19(3)30-25)29-18(2)20-6-4-7-21(12-20)23-8-5-11-28-15-23/h4-16,18H,1-3H3,(H,29,30,31)/t18-/m0/s1.

What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine?

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine has a molecular weight of 420.52 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-pyridin-3-ylphenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).