1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C33H36N4O4S — CID 4072748

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

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 4072748) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 4072748
• Molecular Formula: C33H36N4O4S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccn4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C33H36N4O4S/c1-3-34-32(39)37-19-24-6-4-7-28(18-24)25-12-14-27(15-13-25)31-40-29(21-42-33-35-16-5-17-36-33)22(2)30(41-31)26-10-8-23(20-38)9-11-26/h4-18,22,29-31,38H,3,19-21H2,1-2H3,(H2,34,37,39)
• InChIKey: BOIVMPACSBLRQS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 4072748) is 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccn4)C(C)C(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is BOIVMPACSBLRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-3-34-32(39)37-19-24-6-4-7-28(18-24)25-12-14-27(15-13-25)31-40-29(21-42-33-35-16-5-17-36-33)22(2)30(41-31)26-10-8-23(20-38)9-11-26/h4-18,22,29-31,38H,3,19-21H2,1-2H3,(H2,34,37,39).

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

1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 584.74 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 4072748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).