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

C36H34N4O4S — CID 4614435

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 4614435) has the molecular formula C36H34N4O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 4614435
• Molecular Formula: C36H34N4O4S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.23
• IUPAC Name: N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: CC1C(CSc2ncccn2)OC(c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C36H34N4O4S/c1-24-32(23-45-36-38-16-5-17-39-36)43-35(44-33(24)27-13-11-25(22-41)12-14-27)30-9-3-8-29(19-30)28-7-2-6-26(18-28)20-40-34(42)31-10-4-15-37-21-31/h2-19,21,24,32-33,35,41H,20,22-23H2,1H3,(H,40,42)
• InChIKey: RKXPQOSQOSHBBS-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide (CID 4614435) is N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is CC1C(CSc2ncccn2)OC(c2cccc(-c3cccc(CNC(=O)c4cccnc4)c3)c2)OC1c1ccc(CO)cc1.

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

The InChIKey is RKXPQOSQOSHBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4S/c1-24-32(23-45-36-38-16-5-17-39-36)43-35(44-33(24)27-13-11-25(22-41)12-14-27)30-9-3-8-29(19-30)28-7-2-6-26(18-28)20-40-34(42)31-10-4-15-37-21-31/h2-19,21,24,32-33,35,41H,20,22-23H2,1H3,(H,40,42).

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

N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 618.76 g/mol, XLogP of 6.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4614435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).