2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole

C21H25N5O2 — CID 25449704

IUPAC2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(CN3CCCN(c4ncccn4)CC3)c(C)o2)cc1
InChIInChI=1S/C21H25N5O2/c1-16-19(24-20(28-16)17-5-7-18(27-2)8-6-17)15-25-11-4-12-26(14-13-25)21-22-9-3-10-23-21/h3,5-10H,4,11-15H2,1-2H3
InChIKeyMHTPEPOUHNUFII-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.16
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole

2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole (PubChem CID 25449704) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
PubChem CID25449704
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(CN3CCCN(c4ncccn4)CC3)c(C)o2)cc1
InChIInChI=1S/C21H25N5O2/c1-16-19(24-20(28-16)17-5-7-18(27-2)8-6-17)15-25-11-4-12-26(14-13-25)21-22-9-3-10-23-21/h3,5-10H,4,11-15H2,1-2H3
InChIKeyMHTPEPOUHNUFII-UHFFFAOYSA-N
XLogP3.16
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole with MolForge

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Related Compounds

4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 20955738
2-(4-methoxyphenyl)-5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-oxazole
CID 53004330
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 53053481
(4-methoxyphenyl)-[4-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 50762202
[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51426678
(4-ethoxyphenyl)-[4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 50762222
[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 122176558
2-(4-chlorophenyl)-5-methyl-4-[[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methyl]-1,3-oxazole
CID 45280650
2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-[(4-quinazolin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 42358517
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
2-(4-methoxyphenyl)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 50762160
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110355852

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole (CID 25449704) is 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole is COc1ccc(-c2nc(CN3CCCN(c4ncccn4)CC3)c(C)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
The InChIKey is MHTPEPOUHNUFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-16-19(24-20(28-16)17-5-7-18(27-2)8-6-17)15-25-11-4-12-26(14-13-25)21-22-9-3-10-23-21/h3,5-10H,4,11-15H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole?
2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole has a molecular weight of 379.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole is sourced from PubChem (CID 25449704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).