N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

C23H27FN4O6S — CID 89184434

About N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (PubChem CID 89184434) has the molecular formula C23H27FN4O6S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• PubChem CID: 89184434
• Molecular Formula: C23H27FN4O6S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.16
• IUPAC Name: N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide
• SMILES: Cc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NO[C@H]([C@H]3CO[C@H](CS(C)(=O)=O)CO3)C2)n1
• InChI: InChI=1S/C23H27FN4O6S/c1-13-6-15(4-5-17(13)24)9-25-23(29)20-7-18(26-14(2)27-20)19-8-21(34-28-19)22-11-32-16(10-33-22)12-35(3,30)31/h4-7,16,21-22H,8-12H2,1-3H3,(H,25,29)/t16-,21-,22+/m0/s1
• InChIKey: BCXABEWGUKASJK-WQTXXOFMSA-N
• XLogP: 1.48
• TPSA: 129.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide (CID 89184434) is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is Cc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C2=NO[C@H]([C@H]3CO[C@H](CS(C)(=O)=O)CO3)C2)n1.

What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

The InChIKey is BCXABEWGUKASJK-WQTXXOFMSA-N. The full InChI is InChI=1S/C23H27FN4O6S/c1-13-6-15(4-5-17(13)24)9-25-23(29)20-7-18(26-14(2)27-20)19-8-21(34-28-19)22-11-32-16(10-33-22)12-35(3,30)31/h4-7,16,21-22H,8-12H2,1-3H3,(H,25,29)/t16-,21-,22+/m0/s1.

What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide?

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-6-[(5S)-5-[(2R,5S)-5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89184434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).