1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea

C30H37N5O5 — CID 69446145

About 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea

1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea (PubChem CID 69446145) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea
• PubChem CID: 69446145
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea
• SMILES: O=C(Nc1cccc(C#CCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1)Nc1ccncn1
• InChI: InChI=1S/C30H37N5O5/c36-21-25-19-24(11-12-27(25)37)28(38)20-31-14-4-1-2-5-16-40-17-6-3-8-23-9-7-10-26(18-23)34-30(39)35-29-13-15-32-22-33-29/h7,9-13,15,18-19,22,28,31,36-38H,1-2,4-6,14,16-17,20-21H2,(H2,32,33,34,35,39)/t28-/m1/s1
• InChIKey: PXZGMTVHMPTIHQ-MUUNZHRXSA-N
• XLogP: 3.96
• TPSA: 148.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea?

The IUPAC name of 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea (CID 69446145) is 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea.

What is the SMILES notation for 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea?

The canonical SMILES for 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea is O=C(Nc1cccc(C#CCCOCCCCCCNC[C@@H](O)c2ccc(O)c(CO)c2)c1)Nc1ccncn1.

What is the InChIKey of 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea?

The InChIKey is PXZGMTVHMPTIHQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N5O5/c36-21-25-19-24(11-12-27(25)37)28(38)20-31-14-4-1-2-5-16-40-17-6-3-8-23-9-7-10-26(18-23)34-30(39)35-29-13-15-32-22-33-29/h7,9-13,15,18-19,22,28,31,36-38H,1-2,4-6,14,16-17,20-21H2,(H2,32,33,34,35,39)/t28-/m1/s1.

What are the key properties of 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea?

1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea has a molecular weight of 547.66 g/mol, XLogP of 3.96, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]but-1-ynyl]phenyl]-3-pyrimidin-4-ylurea is sourced from PubChem (CID 69446145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).