N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide

C26H29N3O4S — CID 6688334

About N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide (PubChem CID 6688334) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• PubChem CID: 6688334
• Molecular Formula: C26H29N3O4S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.19
• IUPAC Name: N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ncccn3)O2)cc1
• InChI: InChI=1S/C26H29N3O4S/c1-17-23(16-34-26-27-12-3-13-28-26)32-25(22-10-4-19(5-11-22)14-29-18(2)31)33-24(17)21-8-6-20(15-30)7-9-21/h3-13,17,23-25,30H,14-16H2,1-2H3,(H,29,31)/t17-,23+,24?,25+/m1/s1
• InChIKey: QWHDZZODWUDJIL-KSPJCLTDSA-N
• XLogP: 4.19
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The IUPAC name of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide (CID 6688334) is N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc([C@@H]2OC(c3ccc(CO)cc3)[C@H](C)[C@H](CSc3ncccn3)O2)cc1.

What is the InChIKey of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

The InChIKey is QWHDZZODWUDJIL-KSPJCLTDSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17-23(16-34-26-27-12-3-13-28-26)32-25(22-10-4-19(5-11-22)14-29-18(2)31)33-24(17)21-8-6-20(15-30)7-9-21/h3-13,17,23-25,30H,14-16H2,1-2H3,(H,29,31)/t17-,23+,24?,25+/m1/s1.

What are the key properties of N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide?

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide has a molecular weight of 479.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 6688334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).