4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one

About 4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one

4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (PubChem CID 146447196) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name	4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
PubChem CID	146447196
Molecular Formula	C29H33FN4O4
Molecular Weight	520.61 g/mol
Exact Mass	520.25
IUPAC Name	4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one
SMILES	CC(O)CNCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1F
InChI	InChI=1S/C29H33FN4O4/c1-20(35)16-31-17-24(15-27-28(36)29(37)33-19-32-27)25-9-8-22(14-26(25)30)5-2-21-3-6-23(7-4-21)18-34-10-12-38-13-11-34/h3-4,6-9,14,19-20,24,31,35-36H,10-13,15-18H2,1H3,(H,32,33,37)
InChIKey	SSXVMBZANFVHKE-UHFFFAOYSA-N
XLogP	2.14
TPSA	110.71 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one (CID 146447196) is 4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one.

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

The canonical SMILES for 4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is CC(O)CNCC(Cc1nc[nH]c(=O)c1O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1F.

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

The InChIKey is SSXVMBZANFVHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-20(35)16-31-17-24(15-27-28(36)29(37)33-19-32-27)25-9-8-22(14-26(25)30)5-2-21-3-6-23(7-4-21)18-34-10-12-38-13-11-34/h3-4,6-9,14,19-20,24,31,35-36H,10-13,15-18H2,1H3,(H,32,33,37).

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

4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one has a molecular weight of 520.61 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]-3-(2-hydroxypropylamino)propyl]-5-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 146447196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).