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

C30H30N4O4S — CID 6682589

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

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 6682589) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 6682589
• Molecular Formula: C30H30N4O4S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.20
• IUPAC Name: N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1ncccn1
• InChI: InChI=1S/C30H30N4O4S/c1-20-26(19-39-30-32-14-3-15-33-30)37-29(38-27(20)23-9-7-22(18-35)8-10-23)24-11-5-21(6-12-24)16-34-28(36)25-4-2-13-31-17-25/h2-15,17,20,26-27,29,35H,16,18-19H2,1H3,(H,34,36)/t20-,26+,27?,29+/m0/s1
• InChIKey: WQZFLJINRJFCOL-VKOJYCHDSA-N
• XLogP: 4.88
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide (CID 6682589) is N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNC(=O)c3cccnc3)cc2)O[C@@H]1CSc1ncccn1.

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

The InChIKey is WQZFLJINRJFCOL-VKOJYCHDSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-20-26(19-39-30-32-14-3-15-33-30)37-29(38-27(20)23-9-7-22(18-35)8-10-23)24-11-5-21(6-12-24)16-34-28(36)25-4-2-13-31-17-25/h2-15,17,20,26-27,29,35H,16,18-19H2,1H3,(H,34,36)/t20-,26+,27?,29+/m0/s1.

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

N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 6682589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).