5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one

C30H33N5O4 — CID 167451545

IUPAC5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCC(C)N1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(CN3CCC(O)C3)cc2)cc1
InChIInChI=1S/C30H33N5O4/c1-20(2)35-27(18-34(30(35)39)17-26-28(37)29(38)32-19-31-26)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)15-33-14-13-25(36)16-33/h5-12,19-20,25,27,36-37H,13-18H2,1-2H3,(H,31,32,38)
InChIKeyCQKAIJIEBQUZDY-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.83
Rot. Bonds6

About 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one

5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 167451545) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one
PubChem CID167451545
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one
SMILESCC(C)N1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(CN3CCC(O)C3)cc2)cc1
InChIInChI=1S/C30H33N5O4/c1-20(2)35-27(18-34(30(35)39)17-26-28(37)29(38)32-19-31-26)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)15-33-14-13-25(36)16-33/h5-12,19-20,25,27,36-37H,13-18H2,1-2H3,(H,31,32,38)
InChIKeyCQKAIJIEBQUZDY-UHFFFAOYSA-N
XLogP2.83
TPSA113.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one (CID 167451545) is 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one is CC(C)N1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(CN3CCC(O)C3)cc2)cc1.
What is the InChIKey of 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is CQKAIJIEBQUZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(2)35-27(18-34(30(35)39)17-26-28(37)29(38)32-19-31-26)24-11-9-22(10-12-24)4-3-21-5-7-23(8-6-21)15-33-14-13-25(36)16-33/h5-12,19-20,25,27,36-37H,13-18H2,1-2H3,(H,31,32,38).
What are the key properties of 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one?
5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 527.63 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[[4-[4-[2-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]ethynyl]phenyl]-2-oxo-3-propan-2-ylimidazolidin-1-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167451545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).