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

C43H33N11O2S2 — CID 144544411

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

4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 144544411) has the molecular formula C43H33N11O2S2 and a molecular weight of 799.95 g/mol. Its IUPAC name is 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 144544411
• Molecular Formula: C43H33N11O2S2
• Molecular Weight: 799.95 g/mol
• Exact Mass: 799.23
• IUPAC Name: 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccnc3ccccc23)NC(=O)N1.CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2nccn2C)NC(=O)N1
• InChI: InChI=1S/C24H17N5OS.C19H16N6OS/c1-14-21(23-28-20(13-31-23)16-8-6-15(12-25)7-9-16)22(29-24(30)27-14)18-10-11-26-19-5-3-2-4-17(18)19;1-11-15(16(24-19(26)22-11)17-21-7-8-25(17)2)18-23-14(10-27-18)13-5-3-12(9-20)4-6-13/h2-11,13,22H,1H3,(H2,27,29,30);3-8,10,16H,1-2H3,(H2,22,24,26)
• InChIKey: JTULBQQRVQUJKE-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 186.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile (CID 144544411) is 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile.

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

The canonical SMILES for 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile is CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2ccnc3ccccc23)NC(=O)N1.CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)C(c2nccn2C)NC(=O)N1.

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

The InChIKey is JTULBQQRVQUJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS.C19H16N6OS/c1-14-21(23-28-20(13-31-23)16-8-6-15(12-25)7-9-16)22(29-24(30)27-14)18-10-11-26-19-5-3-2-4-17(18)19;1-11-15(16(24-19(26)22-11)17-21-7-8-25(17)2)18-23-14(10-27-18)13-5-3-12(9-20)4-6-13/h2-11,13,22H,1H3,(H2,27,29,30);3-8,10,16H,1-2H3,(H2,22,24,26).

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

4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 799.95 g/mol, XLogP of 8.22, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-methyl-4-(1-methylimidazol-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile;4-[2-(6-methyl-2-oxo-4-quinolin-4-yl-3,4-dihydro-1H-pyrimidin-5-yl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 144544411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).