6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one

C21H18F3N5OS — CID 162565891

About 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one

6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 162565891) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one
• PubChem CID: 162565891
• Molecular Formula: C21H18F3N5OS
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.12
• IUPAC Name: 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one
• SMILES: CNc1ccc(-c2csc(C3=C(C)NC(=O)NC3c3ccc(C(F)(F)F)nc3)n2)cc1
• InChI: InChI=1S/C21H18F3N5OS/c1-11-17(19-28-15(10-31-19)12-3-6-14(25-2)7-4-12)18(29-20(30)27-11)13-5-8-16(26-9-13)21(22,23)24/h3-10,18,25H,1-2H3,(H2,27,29,30)
• InChIKey: PTTBYPDGNYVILP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 162565891) is 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one.

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

The canonical SMILES for 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one is CNc1ccc(-c2csc(C3=C(C)NC(=O)NC3c3ccc(C(F)(F)F)nc3)n2)cc1.

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

The InChIKey is PTTBYPDGNYVILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-11-17(19-28-15(10-31-19)12-3-6-14(25-2)7-4-12)18(29-20(30)27-11)13-5-8-16(26-9-13)21(22,23)24/h3-10,18,25H,1-2H3,(H2,27,29,30).

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

6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 445.47 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-5-[4-[4-(methylamino)phenyl]-1,3-thiazol-2-yl]-4-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 162565891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).