4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C26H25FN4O2 — CID 118489769

About 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489769) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
• PubChem CID: 118489769
• Molecular Formula: C26H25FN4O2
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.20
• IUPAC Name: 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
• SMILES: COCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3=CCC(N)CC3)n(C)c2=O)cc1
• InChI: InChI=1S/C26H25FN4O2/c1-31-25(18-9-11-21(29)12-10-18)30-24(19-7-8-20(14-28)22(27)13-19)23(26(31)32)17-5-3-16(4-6-17)15-33-2/h3-9,13,21H,10-12,15,29H2,1-2H3
• InChIKey: LEPBBLNNEIQKNG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 93.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489769) is 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(C3=CCC(N)CC3)n(C)c2=O)cc1.

What is the InChIKey of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?

The InChIKey is LEPBBLNNEIQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-31-25(18-9-11-21(29)12-10-18)30-24(19-7-8-20(14-28)22(27)13-19)23(26(31)32)17-5-3-16(4-6-17)15-33-2/h3-9,13,21H,10-12,15,29H2,1-2H3.

What are the key properties of 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?

4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 444.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-aminocyclohexen-1-yl)-5-[4-(methoxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).