3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile

C26H26N4OS — CID 145461808

About 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile

3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 145461808) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile
• PubChem CID: 145461808
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile
• SMILES: CN1C(=O)C(c2ccc(C(C)(C)C)cc2)C(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
• InChI: InChI=1S/C26H26N4OS/c1-26(2,3)19-10-8-17(9-11-19)22-23(29-25(28)30(4)24(22)31)21-13-12-20(32-21)18-7-5-6-16(14-18)15-27/h5-14,22-23H,1-4H3,(H2,28,29)
• InChIKey: GOEQEPCFSRLBDB-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 82.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile?

The IUPAC name of 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile (CID 145461808) is 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile.

What is the SMILES notation for 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile?

The canonical SMILES for 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile is CN1C(=O)C(c2ccc(C(C)(C)C)cc2)C(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.

What is the InChIKey of 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile?

The InChIKey is GOEQEPCFSRLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-26(2,3)19-10-8-17(9-11-19)22-23(29-25(28)30(4)24(22)31)21-13-12-20(32-21)18-7-5-6-16(14-18)15-27/h5-14,22-23H,1-4H3,(H2,28,29).

What are the key properties of 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile?

3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 442.59 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 145461808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).