5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole

C22H19ClN4O4 — CID 95922525

IUPAC5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(COc3cc(C)nc(-c4cccc(Cl)c4)n3)n2)c1OC
InChIInChI=1S/C22H19ClN4O4/c1-13-10-18(25-21(24-13)14-6-4-7-15(23)11-14)30-12-19-26-22(27-31-19)16-8-5-9-17(28-2)20(16)29-3/h4-11H,12H2,1-3H3
InChIKeyNPQJLAIJDJAECX-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.75
Rot. Bonds7

About 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole

5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 95922525) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID95922525
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(COc3cc(C)nc(-c4cccc(Cl)c4)n3)n2)c1OC
InChIInChI=1S/C22H19ClN4O4/c1-13-10-18(25-21(24-13)14-6-4-7-15(23)11-14)30-12-19-26-22(27-31-19)16-8-5-9-17(28-2)20(16)29-3/h4-11H,12H2,1-3H3
InChIKeyNPQJLAIJDJAECX-UHFFFAOYSA-N
XLogP4.75
TPSA92.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

2-(3-chlorophenyl)-4-[(3-methoxyphenyl)methoxy]-6-methylpyrimidine
CID 95922512
3-(4-tert-butylphenyl)-5-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-1,2,4-oxadiazole
CID 95923148
3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901
2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95922519
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
(Z)-1-(3-chloro-4,5-dimethoxyphenyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 9354319
2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 95911504
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 18199087
5-[(2,4-dichlorophenoxy)methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 926658
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681084
2-[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 95922508
5-[(3,5-dimethoxyphenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9355953

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole (CID 95922525) is 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole is COc1cccc(-c2noc(COc3cc(C)nc(-c4cccc(Cl)c4)n3)n2)c1OC.
What is the InChIKey of 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NPQJLAIJDJAECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-13-10-18(25-21(24-13)14-6-4-7-15(23)11-14)30-12-19-26-22(27-31-19)16-8-5-9-17(28-2)20(16)29-3/h4-11H,12H2,1-3H3.
What are the key properties of 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 438.87 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chlorophenyl)-6-methylpyrimidin-4-yl]oxymethyl]-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95922525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).