2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide

C29H30N6O5 — CID 167451573

IUPAC2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H30N6O5/c30-26(36)18-35-25(17-34(29(35)39)16-24-27(37)28(38)32-19-31-24)23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)15-33-11-13-40-14-12-33/h3-10,19,25,37H,11-18H2,(H2,30,36)(H,31,32,38)
InChIKeyWPKYLYSTIFJEMX-UHFFFAOYSA-N
MW542.60 g/mol
LogP1.17
Rot. Bonds7

About 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide

2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide (PubChem CID 167451573) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide
PubChem CID167451573
Molecular FormulaC29H30N6O5
Molecular Weight542.60 g/mol
Exact Mass542.23
IUPAC Name2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H30N6O5/c30-26(36)18-35-25(17-34(29(35)39)16-24-27(37)28(38)32-19-31-24)23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)15-33-11-13-40-14-12-33/h3-10,19,25,37H,11-18H2,(H2,30,36)(H,31,32,38)
InChIKeyWPKYLYSTIFJEMX-UHFFFAOYSA-N
XLogP1.17
TPSA145.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide?
The IUPAC name of 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide (CID 167451573) is 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide.
What is the SMILES notation for 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide?
The canonical SMILES for 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide is NC(=O)CN1C(=O)N(Cc2nc[nH]c(=O)c2O)CC1c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide?
The InChIKey is WPKYLYSTIFJEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c30-26(36)18-35-25(17-34(29(35)39)16-24-27(37)28(38)32-19-31-24)23-9-7-21(8-10-23)2-1-20-3-5-22(6-4-20)15-33-11-13-40-14-12-33/h3-10,19,25,37H,11-18H2,(H2,30,36)(H,31,32,38).
What are the key properties of 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide?
2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide has a molecular weight of 542.60 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-5-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-2-oxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 167451573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).