N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C27H38FN3O6S — CID 174214929

About N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 174214929) has the molecular formula C27H38FN3O6S and a molecular weight of 551.68 g/mol. Its IUPAC name is N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 174214929
• Molecular Formula: C27H38FN3O6S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.25
• IUPAC Name: N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC1O[C@@H](C)C[C@H](C)O1
• InChI: InChI=1S/C27H38FN3O6S/c1-16(2)25-23(12-11-21(32)14-22(33)15-24-36-17(3)13-18(4)37-24)26(19-7-9-20(28)10-8-19)30-27(29-25)31(5)38(6,34)35/h7-12,16-18,21-22,24,32-33H,13-15H2,1-6H3/b12-11+/t17-,18-,21?,22?/m0/s1
• InChIKey: WFCKEWUTJUHFHO-NTFFZIFKSA-N
• XLogP: 3.86
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 174214929) is N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC1O[C@@H](C)C[C@H](C)O1.

What is the InChIKey of N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is WFCKEWUTJUHFHO-NTFFZIFKSA-N. The full InChI is InChI=1S/C27H38FN3O6S/c1-16(2)25-23(12-11-21(32)14-22(33)15-24-36-17(3)13-18(4)37-24)26(19-7-9-20(28)10-8-19)30-27(29-25)31(5)38(6,34)35/h7-12,16-18,21-22,24,32-33H,13-15H2,1-6H3/b12-11+/t17-,18-,21?,22?/m0/s1.

What are the key properties of N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?

N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 551.68 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-6-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174214929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).