2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C23H25N5O3 — CID 11640345

IUPAC2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCOC(c3ccc(N4CC(O)C4)cc3)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C23H25N5O3/c1-26-22(30)12-20(16-6-8-24-9-7-16)25-23(26)27-10-11-31-21(15-27)17-2-4-18(5-3-17)28-13-19(29)14-28/h2-9,12,19,21,29H,10-11,13-15H2,1H3
InChIKeyNITDNNMGWHXIAP-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.60
Rot. Bonds4

About 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 11640345) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID11640345
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(N2CCOC(c3ccc(N4CC(O)C4)cc3)C2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C23H25N5O3/c1-26-22(30)12-20(16-6-8-24-9-7-16)25-23(26)27-10-11-31-21(15-27)17-2-4-18(5-3-17)28-13-19(29)14-28/h2-9,12,19,21,29H,10-11,13-15H2,1H3
InChIKeyNITDNNMGWHXIAP-UHFFFAOYSA-N
XLogP1.60
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 11640345) is 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(N2CCOC(c3ccc(N4CC(O)C4)cc3)C2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is NITDNNMGWHXIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-26-22(30)12-20(16-6-8-24-9-7-16)25-23(26)27-10-11-31-21(15-27)17-2-4-18(5-3-17)28-13-19(29)14-28/h2-9,12,19,21,29H,10-11,13-15H2,1H3.
What are the key properties of 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 419.49 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 11640345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).