1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea

C33H38N4O4S — CID 6694023

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

1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 6694023) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 6694023
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
• SMILES: O=C(Nc1cccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C33H38N4O4S/c38-19-21-5-7-25(8-6-21)29-15-28(20-42-32-34-9-2-10-35-32)40-30(41-29)26-3-1-4-27(14-26)36-31(39)37-33-16-22-11-23(17-33)13-24(12-22)18-33/h1-10,14,22-24,28-30,38H,11-13,15-20H2,(H2,36,37,39)/t22?,23?,24?,28-,29+,30+,33?/m0/s1
• InChIKey: KXMRGTLYBPMHCI-RAORHEKESA-N
• XLogP: 6.40
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea (CID 6694023) is 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea is O=C(Nc1cccc([C@@H]2O[C@H](CSc3ncccn3)C[C@H](c3ccc(CO)cc3)O2)c1)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is KXMRGTLYBPMHCI-RAORHEKESA-N. The full InChI is InChI=1S/C33H38N4O4S/c38-19-21-5-7-25(8-6-21)29-15-28(20-42-32-34-9-2-10-35-32)40-30(41-29)26-3-1-4-27(14-26)36-31(39)37-33-16-22-11-23(17-33)13-24(12-22)18-33/h1-10,14,22-24,28-30,38H,11-13,15-20H2,(H2,36,37,39)/t22?,23?,24?,28-,29+,30+,33?/m0/s1.

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

1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 586.76 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 6694023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).