6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one

C25H21N5O3 — CID 170646919

IUPAC6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C25H21N5O3/c1-29(21(16-10-4-3-5-11-16)18-13-8-9-15-26-18)25-28-20(22(31)24(32)30(25)2)23-27-17-12-6-7-14-19(17)33-23/h3-15,21,31H,1-2H3
InChIKeyPZFRDAZJWKAYPY-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.91
Rot. Bonds5

About 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one

6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one (PubChem CID 170646919) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
PubChem CID170646919
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one
SMILESCN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccccn1
InChIInChI=1S/C25H21N5O3/c1-29(21(16-10-4-3-5-11-16)18-13-8-9-15-26-18)25-28-20(22(31)24(32)30(25)2)23-27-17-12-6-7-14-19(17)33-23/h3-15,21,31H,1-2H3
InChIKeyPZFRDAZJWKAYPY-UHFFFAOYSA-N
XLogP3.91
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one?
The IUPAC name of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one (CID 170646919) is 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one.
What is the SMILES notation for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one?
The canonical SMILES for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one is CN(c1nc(-c2nc3ccccc3o2)c(O)c(=O)n1C)C(c1ccccc1)c1ccccn1.
What is the InChIKey of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one?
The InChIKey is PZFRDAZJWKAYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-29(21(16-10-4-3-5-11-16)18-13-8-9-15-26-18)25-28-20(22(31)24(32)30(25)2)23-27-17-12-6-7-14-19(17)33-23/h3-15,21,31H,1-2H3.
What are the key properties of 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one?
6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one has a molecular weight of 439.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-yl)-5-hydroxy-3-methyl-2-[methyl-[phenyl(pyridin-2-yl)methyl]amino]pyrimidin-4-one is sourced from PubChem (CID 170646919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).