(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide

C24H31FN4O5S — CID 130320039

About (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide (PubChem CID 130320039) has the molecular formula C24H31FN4O5S and a molecular weight of 506.60 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide
• PubChem CID: 130320039
• Molecular Formula: C24H31FN4O5S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.20
• IUPAC Name: (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](C(N)=O)OC(C)(C)O1
• InChI: InChI=1S/C24H31FN4O5S/c1-14(2)20-18(12-11-17-13-19(22(26)30)34-24(3,4)33-17)21(15-7-9-16(25)10-8-15)28-23(27-20)29(5)35(6,31)32/h7-12,14,17,19H,13H2,1-6H3,(H2,26,30)/b12-11+/t17-,19-/m1/s1
• InChIKey: PQCSHRUSWWSTPU-FEFOKTNTSA-N
• XLogP: 3.21
• TPSA: 124.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide?

The IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide (CID 130320039) is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide.

What is the SMILES notation for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide?

The canonical SMILES for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](C(N)=O)OC(C)(C)O1.

What is the InChIKey of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide?

The InChIKey is PQCSHRUSWWSTPU-FEFOKTNTSA-N. The full InChI is InChI=1S/C24H31FN4O5S/c1-14(2)20-18(12-11-17-13-19(22(26)30)34-24(3,4)33-17)21(15-7-9-16(25)10-8-15)28-23(27-20)29(5)35(6,31)32/h7-12,14,17,19H,13H2,1-6H3,(H2,26,30)/b12-11+/t17-,19-/m1/s1.

What are the key properties of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide?

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 130320039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).