4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C28H22N4O2S — CID 71504973

About 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 71504973) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 71504973
• Molecular Formula: C28H22N4O2S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.15
• IUPAC Name: 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1
• InChI: InChI=1S/C28H22N4O2S/c1-18-25(27-31-24(17-35-27)21-9-7-19(15-29)8-10-21)26(32-28(33)30-18)22-11-13-23(14-12-22)34-16-20-5-3-2-4-6-20/h2-14,17,26H,16H2,1H3,(H2,30,32,33)
• InChIKey: GITHSHLHHIYXMC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 71504973) is 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

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

The canonical SMILES for 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1.

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

The InChIKey is GITHSHLHHIYXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-18-25(27-31-24(17-35-27)21-9-7-19(15-29)8-10-21)26(32-28(33)30-18)22-11-13-23(14-12-22)34-16-20-5-3-2-4-6-20/h2-14,17,26H,16H2,1H3,(H2,30,32,33).

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

4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 478.58 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 71504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).