5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one

C27H26N4O4 — CID 167451542

IUPAC5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(CC2CON=C2c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C27H26N4O4/c32-26-24(28-18-29-27(26)33)15-23-17-35-30-25(23)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)16-31-11-13-34-14-12-31/h3-10,18,23,32H,11-17H2,(H,28,29,33)
InChIKeyDYPMTTFCTGOFGC-UHFFFAOYSA-N
MW470.53 g/mol
LogP2.30
Rot. Bonds5

About 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one

5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 167451542) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one
PubChem CID167451542
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(CC2CON=C2c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O
InChIInChI=1S/C27H26N4O4/c32-26-24(28-18-29-27(26)33)15-23-17-35-30-25(23)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)16-31-11-13-34-14-12-31/h3-10,18,23,32H,11-17H2,(H,28,29,33)
InChIKeyDYPMTTFCTGOFGC-UHFFFAOYSA-N
XLogP2.30
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one (CID 167451542) is 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one is O=c1[nH]cnc(CC2CON=C2c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)c1O.
What is the InChIKey of 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is DYPMTTFCTGOFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-26-24(28-18-29-27(26)33)15-23-17-35-30-25(23)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)16-31-11-13-34-14-12-31/h3-10,18,23,32H,11-17H2,(H,28,29,33).
What are the key properties of 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one?
5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 470.53 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[[3-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-4,5-dihydro-1,2-oxazol-4-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167451542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).