3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one

C24H24N6O3 — CID 67282692

IUPAC3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCc1noc(-c2cccc(C3CN(c4nc(-c5ccncc5)cc(=O)n4C)CCCO3)c2)n1
InChIInChI=1S/C24H24N6O3/c1-16-26-23(33-28-16)19-6-3-5-18(13-19)21-15-30(11-4-12-32-21)24-27-20(14-22(31)29(24)2)17-7-9-25-10-8-17/h3,5-10,13-14,21H,4,11-12,15H2,1-2H3
InChIKeyGIAVSOVCBURBTC-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.17
Rot. Bonds4

About 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one

3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 67282692) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one
PubChem CID67282692
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one
SMILESCc1noc(-c2cccc(C3CN(c4nc(-c5ccncc5)cc(=O)n4C)CCCO3)c2)n1
InChIInChI=1S/C24H24N6O3/c1-16-26-23(33-28-16)19-6-3-5-18(13-19)21-15-30(11-4-12-32-21)24-27-20(14-22(31)29(24)2)17-7-9-25-10-8-17/h3,5-10,13-14,21H,4,11-12,15H2,1-2H3
InChIKeyGIAVSOVCBURBTC-UHFFFAOYSA-N
XLogP3.17
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one (CID 67282692) is 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one is Cc1noc(-c2cccc(C3CN(c4nc(-c5ccncc5)cc(=O)n4C)CCCO3)c2)n1.
What is the InChIKey of 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is GIAVSOVCBURBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-16-26-23(33-28-16)19-6-3-5-18(13-19)21-15-30(11-4-12-32-21)24-27-20(14-22(31)29(24)2)17-7-9-25-10-8-17/h3,5-10,13-14,21H,4,11-12,15H2,1-2H3.
What are the key properties of 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one?
3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 444.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 67282692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).