(4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H19F3N6O3S — CID 93020903

About (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

(4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 93020903) has the molecular formula C20H19F3N6O3S and a molecular weight of 480.47 g/mol. Its IUPAC name is (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
• PubChem CID: 93020903
• Molecular Formula: C20H19F3N6O3S
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.12
• IUPAC Name: (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
• SMILES: Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)c(C)n2)n1
• InChI: InChI=1S/C20H19F3N6O3S/c1-9-7-10(2)25-17(24-9)29-8-12(11(3)28-29)15-14(16(30)13-5-4-6-33-13)19(32,20(21,22)23)27-18(31)26-15/h4-8,14-15,32H,1-3H3,(H2,26,27,31)/t14-,15+,19+/m1/s1
• InChIKey: MPMDJUQTBAWEAP-VCBZYWHSSA-N
• XLogP: 2.75
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The IUPAC name of (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 93020903) is (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

What is the SMILES notation for (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The canonical SMILES for (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1cc(C)nc(-n2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)c(C)n2)n1.

What is the InChIKey of (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

The InChIKey is MPMDJUQTBAWEAP-VCBZYWHSSA-N. The full InChI is InChI=1S/C20H19F3N6O3S/c1-9-7-10(2)25-17(24-9)29-8-12(11(3)28-29)15-14(16(30)13-5-4-6-33-13)19(32,20(21,22)23)27-18(31)26-15/h4-8,14-15,32H,1-3H3,(H2,26,27,31)/t14-,15+,19+/m1/s1.

What are the key properties of (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?

(4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 480.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-6-[1-(4,6-dimethylpyrimidin-2-yl)-3-methylpyrazol-4-yl]-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 93020903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).