5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

C25H24ClN5O5 — CID 137203150

IUPAC5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(C2CCCC2)nc(O)c(-c2nnc(Cc3ccc(Cl)nc3)o2)c1=O
InChIInChI=1S/C25H24ClN5O5/c1-34-16-8-5-9-17(35-2)21(16)31-22(15-6-3-4-7-15)28-23(32)20(25(31)33)24-30-29-19(36-24)12-14-10-11-18(26)27-13-14/h5,8-11,13,15,32H,3-4,6-7,12H2,1-2H3
InChIKeyJRIQZTAPIDGFQM-UHFFFAOYSA-N
MW509.95 g/mol
LogP4.30
Rot. Bonds7

About 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (PubChem CID 137203150) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
PubChem CID137203150
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Name5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(C2CCCC2)nc(O)c(-c2nnc(Cc3ccc(Cl)nc3)o2)c1=O
InChIInChI=1S/C25H24ClN5O5/c1-34-16-8-5-9-17(35-2)21(16)31-22(15-6-3-4-7-15)28-23(32)20(25(31)33)24-30-29-19(36-24)12-14-10-11-18(26)27-13-14/h5,8-11,13,15,32H,3-4,6-7,12H2,1-2H3
InChIKeyJRIQZTAPIDGFQM-UHFFFAOYSA-N
XLogP4.30
TPSA125.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (CID 137203150) is 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is COc1cccc(OC)c1-n1c(C2CCCC2)nc(O)c(-c2nnc(Cc3ccc(Cl)nc3)o2)c1=O.
What is the InChIKey of 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is JRIQZTAPIDGFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-34-16-8-5-9-17(35-2)21(16)31-22(15-6-3-4-7-15)28-23(32)20(25(31)33)24-30-29-19(36-24)12-14-10-11-18(26)27-13-14/h5,8-11,13,15,32H,3-4,6-7,12H2,1-2H3.
What are the key properties of 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 509.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(6-chloro-3-pyridinyl)methyl]-1,3,4-oxadiazol-2-yl]-2-cyclopentyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137203150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).