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

C30H31N3O3S — CID 6682650

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

[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6682650) has the molecular formula C30H31N3O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6682650
• Molecular Formula: C30H31N3O3S
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.21
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O[C@@H]1CSc1ncccn1
• InChI: InChI=1S/C30H31N3O3S/c1-20-27(19-37-30-32-13-4-14-33-30)35-29(36-28(20)23-11-9-21(18-34)10-12-23)26-8-3-7-25(16-26)24-6-2-5-22(15-24)17-31/h2-16,20,27-29,34H,17-19,31H2,1H3/t20-,27+,28?,29+/m0/s1
• InChIKey: UUOGDYAKDLXIOU-VDHFQNMMSA-N
• XLogP: 5.68
• TPSA: 90.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6682650) is [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN)c3)c2)O[C@@H]1CSc1ncccn1.

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

The InChIKey is UUOGDYAKDLXIOU-VDHFQNMMSA-N. The full InChI is InChI=1S/C30H31N3O3S/c1-20-27(19-37-30-32-13-4-14-33-30)35-29(36-28(20)23-11-9-21(18-34)10-12-23)26-8-3-7-25(16-26)24-6-2-5-22(15-24)17-31/h2-16,20,27-29,34H,17-19,31H2,1H3/t20-,27+,28?,29+/m0/s1.

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

[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 513.66 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6682650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).