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

C31H36BrFN4O5S — CID 90079968

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

N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (PubChem CID 90079968) has the molecular formula C31H36BrFN4O5S and a molecular weight of 675.62 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
• PubChem CID: 90079968
• Molecular Formula: C31H36BrFN4O5S
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.16
• IUPAC Name: N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
• SMILES: CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)Nc2ccc(Br)cc2)OC(C)(C)O1
• InChI: InChI=1S/C31H36BrFN4O5S/c1-19(2)28-26(29(20-7-11-22(33)12-8-20)36-30(35-28)37(5)43(6,39)40)16-15-24-17-25(42-31(3,4)41-24)18-27(38)34-23-13-9-21(32)10-14-23/h7-16,19,24-25H,17-18H2,1-6H3,(H,34,38)/b16-15+/t24-,25-/m1/s1
• InChIKey: VZQRNSOCNFNZOD-MOCODALISA-N
• XLogP: 6.52
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (CID 90079968) is N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)Nc2ccc(Br)cc2)OC(C)(C)O1.

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

The InChIKey is VZQRNSOCNFNZOD-MOCODALISA-N. The full InChI is InChI=1S/C31H36BrFN4O5S/c1-19(2)28-26(29(20-7-11-22(33)12-8-20)36-30(35-28)37(5)43(6,39)40)16-15-24-17-25(42-31(3,4)41-24)18-27(38)34-23-13-9-21(32)10-14-23/h7-16,19,24-25H,17-18H2,1-6H3,(H,34,38)/b16-15+/t24-,25-/m1/s1.

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

N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide has a molecular weight of 675.62 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is sourced from PubChem (CID 90079968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).