5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile

C30H28N6O — CID 174602778

About 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile

5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile (PubChem CID 174602778) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile.

Molecular Properties

• Compound Name: 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
• PubChem CID: 174602778
• Molecular Formula: C30H28N6O
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.23
• IUPAC Name: 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile
• SMILES: CCCCc1nc(C)n(Cn2nnc3ccccc32)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1
• InChI: InChI=1S/C30H28N6O/c1-3-4-12-27-26(18-22-15-16-25(24(17-22)19-31)23-10-6-5-7-11-23)30(37)35(21(2)32-27)20-36-29-14-9-8-13-28(29)33-34-36/h5-11,13-17H,3-4,12,18,20H2,1-2H3
• InChIKey: ZINMQKLMFCWZFA-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 89.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?

The IUPAC name of 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile (CID 174602778) is 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile.

What is the SMILES notation for 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?

The canonical SMILES for 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile is CCCCc1nc(C)n(Cn2nnc3ccccc32)c(=O)c1Cc1ccc(-c2ccccc2)c(C#N)c1.

What is the InChIKey of 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?

The InChIKey is ZINMQKLMFCWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O/c1-3-4-12-27-26(18-22-15-16-25(24(17-22)19-31)23-10-6-5-7-11-23)30(37)35(21(2)32-27)20-36-29-14-9-8-13-28(29)33-34-36/h5-11,13-17H,3-4,12,18,20H2,1-2H3.

What are the key properties of 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile?

5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile has a molecular weight of 488.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(benzotriazol-1-ylmethyl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 174602778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).