5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one

C25H24N6O4 — CID 137359624

IUPAC5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one
SMILESCCCCc1nc(O)c(-c2nnc(Cc3noc4ccccc34)o2)c(=O)n1C(C)c1cccnc1
InChIInChI=1S/C25H24N6O4/c1-3-4-11-20-27-23(32)22(25(33)31(20)15(2)16-8-7-12-26-14-16)24-29-28-21(34-24)13-18-17-9-5-6-10-19(17)35-30-18/h5-10,12,14-15,32H,3-4,11,13H2,1-2H3
InChIKeyDSVDMLHGIHXMSD-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.08
Rot. Bonds8

About 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one

5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one (PubChem CID 137359624) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one
PubChem CID137359624
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one
SMILESCCCCc1nc(O)c(-c2nnc(Cc3noc4ccccc34)o2)c(=O)n1C(C)c1cccnc1
InChIInChI=1S/C25H24N6O4/c1-3-4-11-20-27-23(32)22(25(33)31(20)15(2)16-8-7-12-26-14-16)24-29-28-21(34-24)13-18-17-9-5-6-10-19(17)35-30-18/h5-10,12,14-15,32H,3-4,11,13H2,1-2H3
InChIKeyDSVDMLHGIHXMSD-UHFFFAOYSA-N
XLogP4.08
TPSA132.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106255
2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-5-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-one
CID 137359463
3-[(5-chloro-1,3,4-oxadiazol-2-yl)methyl]-1,2-benzoxazole
CID 114771031
2-butyl-4-hydroxy-6-oxo-1-(1-phenylpropyl)pyrimidine-5-carboxylic acid
CID 137197869
2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 138697553
3-(1-phenylethyl)-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 17418046
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393
2-(1,2-benzoxazol-3-yl)-N-(4-butylphenyl)acetamide
CID 9206772
3-[(1S)-1-[5-(4-bromophenyl)sulfonyl-2-butyl-4-hydroxy-6-oxopyrimidin-1-yl]ethyl]benzonitrile
CID 138697732
2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175
N-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 137106193
(1R)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81393232

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one?
The IUPAC name of 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one (CID 137359624) is 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one?
The canonical SMILES for 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one is CCCCc1nc(O)c(-c2nnc(Cc3noc4ccccc34)o2)c(=O)n1C(C)c1cccnc1.
What is the InChIKey of 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one?
The InChIKey is DSVDMLHGIHXMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-3-4-11-20-27-23(32)22(25(33)31(20)15(2)16-8-7-12-26-14-16)24-29-28-21(34-24)13-18-17-9-5-6-10-19(17)35-30-18/h5-10,12,14-15,32H,3-4,11,13H2,1-2H3.
What are the key properties of 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one?
5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one has a molecular weight of 472.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-butyl-6-hydroxy-3-(1-pyridin-3-ylethyl)pyrimidin-4-one is sourced from PubChem (CID 137359624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).