2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one

C24H23N5O4 — CID 146617979

IUPAC2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(Cc2nc[nH]c(=O)c2O)Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)cn21
InChIInChI=1S/C24H23N5O4/c30-22-21(25-16-26-23(22)31)15-28-14-20-11-19(13-29(20)24(28)32)6-3-17-1-4-18(5-2-17)12-27-7-9-33-10-8-27/h1-2,4-5,11,13,16,30H,7-10,12,14-15H2,(H,25,26,31)
InChIKeyVEOSQJOZBYXCNB-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.49
Rot. Bonds4

About 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 146617979) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID146617979
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C1N(Cc2nc[nH]c(=O)c2O)Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)cn21
InChIInChI=1S/C24H23N5O4/c30-22-21(25-16-26-23(22)31)15-28-14-20-11-19(13-29(20)24(28)32)6-3-17-1-4-18(5-2-17)12-27-7-9-33-10-8-27/h1-2,4-5,11,13,16,30H,7-10,12,14-15H2,(H,25,26,31)
InChIKeyVEOSQJOZBYXCNB-UHFFFAOYSA-N
XLogP1.49
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
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-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 146617979) is 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one is O=C1N(Cc2nc[nH]c(=O)c2O)Cc2cc(C#Cc3ccc(CN4CCOCC4)cc3)cn21.
What is the InChIKey of 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is VEOSQJOZBYXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c30-22-21(25-16-26-23(22)31)15-28-14-20-11-19(13-29(20)24(28)32)6-3-17-1-4-18(5-2-17)12-27-7-9-33-10-8-27/h1-2,4-5,11,13,16,30H,7-10,12,14-15H2,(H,25,26,31).
What are the key properties of 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 445.48 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-6-oxo-1H-pyrimidin-4-yl)methyl]-6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 146617979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).