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

C28H26N4O4S — CID 6707452

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

N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 6707452) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 6707452
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1
• InChI: InChI=1S/C28H26N4O4S/c33-17-19-4-6-20(7-5-19)25-15-24(18-37-28-30-13-2-14-31-28)35-27(36-25)21-8-10-23(11-9-21)32-26(34)22-3-1-12-29-16-22/h1-14,16,24-25,27,33H,15,17-18H2,(H,32,34)/t24-,25+,27+/m1/s1
• InChIKey: YAXSBAHJSMARIB-OBDYRVMHSA-N
• XLogP: 4.95
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 6707452) is N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncccn3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1cccnc1.

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

The InChIKey is YAXSBAHJSMARIB-OBDYRVMHSA-N. The full InChI is InChI=1S/C28H26N4O4S/c33-17-19-4-6-20(7-5-19)25-15-24(18-37-28-30-13-2-14-31-28)35-27(36-25)21-8-10-23(11-9-21)32-26(34)22-3-1-12-29-16-22/h1-14,16,24-25,27,33H,15,17-18H2,(H,32,34)/t24-,25+,27+/m1/s1.

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

N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 6707452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).