5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one

C29H29N5O3 — CID 142470956

About 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one

5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one (PubChem CID 142470956) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
• PubChem CID: 142470956
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one
• SMILES: O=c1[nH]cnc(C(Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)Cc2cnc[nH]2)c1O
• InChI: InChI=1S/C29H29N5O3/c35-28-27(32-20-33-29(28)36)25(16-26-17-30-19-31-26)15-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)18-34-11-13-37-14-12-34/h3-10,17,19-20,25,35H,11-16,18H2,(H,30,31)(H,32,33,36)
• InChIKey: NBAMKOZTBUKQGM-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 107.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one?

The IUPAC name of 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one (CID 142470956) is 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one.

What is the SMILES notation for 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one?

The canonical SMILES for 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(C(Cc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)Cc2cnc[nH]2)c1O.

What is the InChIKey of 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one?

The InChIKey is NBAMKOZTBUKQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c35-28-27(32-20-33-29(28)36)25(16-26-17-30-19-31-26)15-23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)18-34-11-13-37-14-12-34/h3-10,17,19-20,25,35H,11-16,18H2,(H,30,31)(H,32,33,36).

What are the key properties of 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one?

5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one has a molecular weight of 495.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-4-[1-(1H-imidazol-5-yl)-3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propan-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 142470956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).