1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one

C32H34N4O2 — CID 123703297

About 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one

1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one (PubChem CID 123703297) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one
• PubChem CID: 123703297
• Molecular Formula: C32H34N4O2
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.27
• IUPAC Name: 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one
• SMILES: CC1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2C)C1C(=O)CC(c1ccccc1C)C(C)C
• InChI: InChI=1S/C32H34N4O2/c1-19(2)25(23-14-8-6-12-20(23)3)18-27(37)29-22(5)33-31(35-30(29)24-15-9-7-13-21(24)4)36-32-34-26-16-10-11-17-28(26)38-32/h6-17,19,25,29-30H,18H2,1-5H3,(H,34,35,36)
• InChIKey: FJJKPIKUWNYKGG-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 79.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one?

The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one (CID 123703297) is 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one.

What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one?

The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one is CC1=NC(Nc2nc3ccccc3o2)=NC(c2ccccc2C)C1C(=O)CC(c1ccccc1C)C(C)C.

What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one?

The InChIKey is FJJKPIKUWNYKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c1-19(2)25(23-14-8-6-12-20(23)3)18-27(37)29-22(5)33-31(35-30(29)24-15-9-7-13-21(24)4)36-32-34-26-16-10-11-17-28(26)38-32/h6-17,19,25,29-30H,18H2,1-5H3,(H,34,35,36).

What are the key properties of 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one?

1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one has a molecular weight of 506.65 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzoxazol-2-ylamino)-6-methyl-4-(2-methylphenyl)-4,5-dihydropyrimidin-5-yl]-4-methyl-3-(2-methylphenyl)pentan-1-one is sourced from PubChem (CID 123703297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).