5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one

C26H22N4O2S — CID 89427160

About 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one

5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 89427160) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
• PubChem CID: 89427160
• Molecular Formula: C26H22N4O2S
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.15
• IUPAC Name: 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
• SMILES: CC1=C(c2nc(-c3ccc(N)cc3)cs2)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1
• InChI: InChI=1S/C26H22N4O2S/c1-16-23(25-29-22(15-33-25)17-7-11-19(27)12-8-17)24(30-26(31)28-16)18-9-13-21(14-10-18)32-20-5-3-2-4-6-20/h2-15,24H,27H2,1H3,(H2,28,30,31)
• InChIKey: CUDPASSZWJFXEW-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 89.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

The IUPAC name of 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 89427160) is 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one.

What is the SMILES notation for 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

The canonical SMILES for 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one is CC1=C(c2nc(-c3ccc(N)cc3)cs2)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1.

What is the InChIKey of 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

The InChIKey is CUDPASSZWJFXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c1-16-23(25-29-22(15-33-25)17-7-11-19(27)12-8-17)24(30-26(31)28-16)18-9-13-21(14-10-18)32-20-5-3-2-4-6-20/h2-15,24H,27H2,1H3,(H2,28,30,31).

What are the key properties of 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 454.56 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-6-methyl-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 89427160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).