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

C28H31N3O5S — CID 3503896

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

prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate (PubChem CID 3503896) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• PubChem CID: 3503896
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate
• SMILES: C=CCOC(=O)NCc1ccc(C2OC(CSc3ncccn3)C(C)C(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C28H31N3O5S/c1-3-15-34-28(33)31-16-20-5-11-23(12-6-20)26-35-24(18-37-27-29-13-4-14-30-27)19(2)25(36-26)22-9-7-21(17-32)8-10-22/h3-14,19,24-26,32H,1,15-18H2,2H3,(H,31,33)
• InChIKey: YKVPSTXPEQCRBX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate (CID 3503896) is prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate is C=CCOC(=O)NCc1ccc(C2OC(CSc3ncccn3)C(C)C(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is YKVPSTXPEQCRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-3-15-34-28(33)31-16-20-5-11-23(12-6-20)26-35-24(18-37-27-29-13-4-14-30-27)19(2)25(36-26)22-9-7-21(17-32)8-10-22/h3-14,19,24-26,32H,1,15-18H2,2H3,(H,31,33).

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

prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate has a molecular weight of 521.64 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 3503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).